methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate

C18H17N3O6 — CID 9138833

IUPACmethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O6/c1-11(19-17(23)13-4-3-5-15(10-13)21(25)26)16(22)20-14-8-6-12(7-9-14)18(24)27-2/h3-11H,1-2H3,(H,19,23)(H,20,22)/t11-/m0/s1
InChIKeyYSFAINCPTDYIQQ-NSHDSACASA-N
MW371.35 g/mol
LogP2.14
Rot. Bonds6

About methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate

methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate (PubChem CID 9138833) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
PubChem CID9138833
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Namemethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O6/c1-11(19-17(23)13-4-3-5-15(10-13)21(25)26)16(22)20-14-8-6-12(7-9-14)18(24)27-2/h3-11H,1-2H3,(H,19,23)(H,20,22)/t11-/m0/s1
InChIKeyYSFAINCPTDYIQQ-NSHDSACASA-N
XLogP2.14
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 9138986
3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide
CID 51151547
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9210255
2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
CID 120540860
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085
3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
CID 9040600
N-[1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 47030048
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55944419
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9138806

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate (CID 9138833) is methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate?
The InChIKey is YSFAINCPTDYIQQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H17N3O6/c1-11(19-17(23)13-4-3-5-15(10-13)21(25)26)16(22)20-14-8-6-12(7-9-14)18(24)27-2/h3-11H,1-2H3,(H,19,23)(H,20,22)/t11-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate?
methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate has a molecular weight of 371.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate is sourced from PubChem (CID 9138833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).