(3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid

C29H42N4O9 — CID 57117995

IUPAC(3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)C(CN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCCCc1ccccc1)C(C)C
InChIInChI=1S/C29H42N4O9/c1-17(2)26(33-28(41)20(16-30)27(40)22(15-25(38)39)31-18(3)34)29(42)32-21(14-24(36)37)23(35)13-9-5-8-12-19-10-6-4-7-11-19/h4,6-7,10-11,17,20-22,26H,5,8-9,12-16,30H2,1-3H3,(H,31,34)(H,32,42)(H,33,41)(H,36,37)(H,38,39)/t20?,21-,22-,26-/m0/s1
InChIKeyUYJIFRSEWUOVBM-FWLOSBONSA-N
MW590.67 g/mol
LogP0.58
Rot. Bonds20

About (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid

(3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid (PubChem CID 57117995) has the molecular formula C29H42N4O9 and a molecular weight of 590.67 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid
PubChem CID57117995
Molecular FormulaC29H42N4O9
Molecular Weight590.67 g/mol
Exact Mass590.30
IUPAC Name(3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)C(CN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCCCc1ccccc1)C(C)C
InChIInChI=1S/C29H42N4O9/c1-17(2)26(33-28(41)20(16-30)27(40)22(15-25(38)39)31-18(3)34)29(42)32-21(14-24(36)37)23(35)13-9-5-8-12-19-10-6-4-7-11-19/h4,6-7,10-11,17,20-22,26H,5,8-9,12-16,30H2,1-3H3,(H,31,34)(H,32,42)(H,33,41)(H,36,37)(H,38,39)/t20?,21-,22-,26-/m0/s1
InChIKeyUYJIFRSEWUOVBM-FWLOSBONSA-N
XLogP0.58
TPSA222.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 50.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid
CID 57041163
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid
CID 70045653
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxodecanoic acid
CID 11273293
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxooctanoic acid
CID 11307482
(2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide
CID 142846848
5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid
CID 135364565
2-methyl-9-phenylnonan-3-one
CID 58366233
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 15296364
5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid
CID 70086489
2-methyl-7-phenylheptan-3-one
CID 13129845

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid (CID 57117995) is (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)C(CN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCCCc1ccccc1)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid?
The InChIKey is UYJIFRSEWUOVBM-FWLOSBONSA-N. The full InChI is InChI=1S/C29H42N4O9/c1-17(2)26(33-28(41)20(16-30)27(40)22(15-25(38)39)31-18(3)34)29(42)32-21(14-24(36)37)23(35)13-9-5-8-12-19-10-6-4-7-11-19/h4,6-7,10-11,17,20-22,26H,5,8-9,12-16,30H2,1-3H3,(H,31,34)(H,32,42)(H,33,41)(H,36,37)(H,38,39)/t20?,21-,22-,26-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid?
(3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid has a molecular weight of 590.67 g/mol, XLogP of 0.58, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-carboxy-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-9-phenylnonanoic acid is sourced from PubChem (CID 57117995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).