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32991-17-6 molecular structure
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2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]acetic acid

ChemBase ID: 59962
Molecular Formular: C13H24N2O5
Molecular Mass: 288.34006
Monoisotopic Mass: 288.16852188
SMILES and InChIs

SMILES:
C(=O)(N[C@H](C(=O)NCC(=O)O)CC(C)C)OC(C)(C)C
Canonical SMILES:
CC(C[C@@H](C(=O)NCC(=O)O)NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C13H24N2O5/c1-8(2)6-9(11(18)14-7-10(16)17)15-12(19)20-13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,18)(H,15,19)(H,16,17)/t9-/m0/s1
InChIKey:
NRXDUMDULDHIEA-VIFPVBQESA-N

Cite this record

CBID:59962 http://www.chembase.cn/molecule-59962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]acetic acid
IUPAC Traditional name
[(2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanamido]acetic acid
Synonyms
N-(tert-Butoxycarbonyl)-L-leucylglycine
(S)-2-(2-((tert-Butoxycarbonyl)amino)-4-methylpentanamido)acetic acid
CAS Number
32991-17-6
MDL Number
MFCD00076954
PubChem SID
162064725
PubChem CID
7018768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7018768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5830898  H Acceptors
H Donor LogD (pH = 5.5) -0.84945333 
LogD (pH = 7.4) -2.286653  Log P 1.062213 
Molar Refractivity 71.8474 cm3 Polarizability 28.412588 Å3
Polar Surface Area 104.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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