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(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid acetic acid hydrate
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ChemBase ID:
132228
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Molecular Formular:
C23H46N8O9
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Molecular Mass:
578.65954
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Monoisotopic Mass:
578.33877509
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SMILES and InChIs
SMILES:
C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N)O.CC(=O)O.O
Canonical SMILES:
CC(=O)O.NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@H]([C@H](O)C)N.O
InChI:
InChI=1S/C21H40N8O6.C2H4O2.H2O/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25;1-2(3)4;/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26);1H3,(H,3,4);1H2/t12-,13+,14+,15+,16+;;/m1../s1
InChIKey:
SMSBUFILHWPAMV-DZOCJTNESA-N
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Cite this record
CBID:132228 http://www.chembase.cn/molecule-132228.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid acetic acid hydrate
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IUPAC Traditional name
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(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid acetic acid hydrate
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Synonyms
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Thr-Lys-Pro-Arg
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Tuftsin acetate salt hydrate
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.4362361
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H Acceptors
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11
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H Donor
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9
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LogD (pH = 5.5)
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-10.3344145
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LogD (pH = 7.4)
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-8.261224
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Log P
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-5.3488107
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Molar Refractivity
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136.7791 cm3
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Polarizability
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49.665333 Å3
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Polar Surface Area
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249.98 Å2
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Rotatable Bonds
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15
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent