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(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(diethylcarbamoyl)sulfanyl]ethyl]carbamoyl}butanoic acid
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ChemBase ID:
167321
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Molecular Formular:
C15H26N4O7S
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Molecular Mass:
406.45454
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Monoisotopic Mass:
406.15222019
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SMILES and InChIs
SMILES:
OC(=O)[C@H](CCC(=O)N[C@H](C(=O)NCC(=O)O)CSC(=O)N(CC)CC)N
Canonical SMILES:
CCN(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CC
InChI:
InChI=1S/C15H26N4O7S/c1-3-19(4-2)15(26)27-8-10(13(23)17-7-12(21)22)18-11(20)6-5-9(16)14(24)25/h9-10H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-/m0/s1
InChIKey:
WZXBYDBYBIGAQN-UWVGGRQHSA-N
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Cite this record
CBID:167321 http://www.chembase.cn/molecule-167321.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(diethylcarbamoyl)sulfanyl]ethyl]carbamoyl}butanoic acid
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IUPAC Traditional name
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(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-[(diethylcarbamoyl)sulfanyl]ethyl]carbamoyl}butanoic acid
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Synonyms
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2-Amino-4-[1-(carboxymethyl-carbamoyl)-2-diethylcarbamoylsulfanyl-ethylcarbamoyl]butiric Acid
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L-γ-Glutamyl-S-[(diethylamino)carbonyl]-L-cysteinyl-glycine
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S-(N,N-Diethylcarbamoyl)glutathione
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.7450781
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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-6.250451
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LogD (pH = 7.4)
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-7.5384216
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Log P
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-4.29074
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Molar Refractivity
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96.55 cm3
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Polarizability
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37.909874 Å3
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Polar Surface Area
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179.13 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent