2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid

C13H15N3O6 — CID 119224934

IUPAC2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
SMILESCC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H15N3O6/c1-8(13(19)20)15-11(17)6-7-14-12(18)9-2-4-10(5-3-9)16(21)22/h2-5,8H,6-7H2,1H3,(H,14,18)(H,15,17)(H,19,20)
InChIKeyXFDQYRTXXAVEIE-UHFFFAOYSA-N
MW309.28 g/mol
LogP0.30
Rot. Bonds7

About 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid

2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid (PubChem CID 119224934) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
PubChem CID119224934
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
SMILESCC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H15N3O6/c1-8(13(19)20)15-11(17)6-7-14-12(18)9-2-4-10(5-3-9)16(21)22/h2-5,8H,6-7H2,1H3,(H,14,18)(H,15,17)(H,19,20)
InChIKeyXFDQYRTXXAVEIE-UHFFFAOYSA-N
XLogP0.30
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid
CID 119252668
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
4-nitro-N-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]benzamide
CID 9301414
4-nitro-N-[3-oxo-3-(2-phenylpropylamino)propyl]benzamide
CID 18159360
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299693
2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid
CID 15366369
(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid
CID 11678417
methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
CID 51065010
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
4-nitro-N-[(2S)-2-[(4-nitrobenzoyl)amino]propyl]benzamide
CID 7040519

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid?
The IUPAC name of 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid (CID 119224934) is 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid is CC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid?
The InChIKey is XFDQYRTXXAVEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c1-8(13(19)20)15-11(17)6-7-14-12(18)9-2-4-10(5-3-9)16(21)22/h2-5,8H,6-7H2,1H3,(H,14,18)(H,15,17)(H,19,20).
What are the key properties of 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid?
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid has a molecular weight of 309.28 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid is sourced from PubChem (CID 119224934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).