(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid

C27H42N4O8 — CID 11699606

IUPAC(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
SMILESCCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC
InChIInChI=1S/C27H42N4O8/c1-6-8-9-17(4)22(39-27(36)24(28)16(3)7-2)15-23(32)30-21(25(33)29-18(5)26(34)35)14-19-10-12-20(13-11-19)31(37)38/h10-13,16-18,21-22,24H,6-9,14-15,28H2,1-5H3,(H,29,33)(H,30,32)(H,34,35)/t16-,17-,18-,21-,22-,24+/m0/s1
InChIKeyKCFSJWMTPDXACO-FRBKHAKBSA-N
MW550.65 g/mol
LogP2.71
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid (PubChem CID 11699606) has the molecular formula C27H42N4O8 and a molecular weight of 550.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
PubChem CID11699606
Molecular FormulaC27H42N4O8
Molecular Weight550.65 g/mol
Exact Mass550.30
IUPAC Name(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
SMILESCCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC
InChIInChI=1S/C27H42N4O8/c1-6-8-9-17(4)22(39-27(36)24(28)16(3)7-2)15-23(32)30-21(25(33)29-18(5)26(34)35)14-19-10-12-20(13-11-19)31(37)38/h10-13,16-18,21-22,24H,6-9,14-15,28H2,1-5H3,(H,29,33)(H,30,32)(H,34,35)/t16-,17-,18-,21-,22-,24+/m0/s1
InChIKeyKCFSJWMTPDXACO-FRBKHAKBSA-N
XLogP2.71
TPSA190.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid
CID 11490416
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 11433150
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 101371353
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid
CID 11620392
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoic acid
CID 11467633
(2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid
CID 11664347
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
(2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid
CID 67912165
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18296659
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid
CID 18296599
N-[(2S)-1-(methylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]hexanamide
CID 90920302
(2S)-2-[[(2S)-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 11354963

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid (CID 11699606) is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid is CCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid?
The InChIKey is KCFSJWMTPDXACO-FRBKHAKBSA-N. The full InChI is InChI=1S/C27H42N4O8/c1-6-8-9-17(4)22(39-27(36)24(28)16(3)7-2)15-23(32)30-21(25(33)29-18(5)26(34)35)14-19-10-12-20(13-11-19)31(37)38/h10-13,16-18,21-22,24H,6-9,14-15,28H2,1-5H3,(H,29,33)(H,30,32)(H,34,35)/t16-,17-,18-,21-,22-,24+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid has a molecular weight of 550.65 g/mol, XLogP of 2.71, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 11699606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).