2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid

C16H15N3O5 — CID 4562393

IUPAC2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H15N3O5/c20-15(21)14(10-11-4-2-1-3-5-11)18-16(22)17-12-6-8-13(9-7-12)19(23)24/h1-9,14H,10H2,(H,20,21)(H2,17,18,22)
InChIKeyHULIVLIPXGGTNI-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.41
Rot. Bonds6

About 2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid

2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 4562393) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID4562393
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H15N3O5/c20-15(21)14(10-11-4-2-1-3-5-11)18-16(22)17-12-6-8-13(9-7-12)19(23)24/h1-9,14H,10H2,(H,20,21)(H2,17,18,22)
InChIKeyHULIVLIPXGGTNI-UHFFFAOYSA-N
XLogP2.41
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-(2,4-dinitrophenyl)-3-phenyl-L-alanine
CID 98119
L-796,778
CID 5311373
(2S)-3-phenyl-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoic acid
CID 2012635
(S)-3-[3''-(3-Propyl-ureido)-biphenyl-4-yl]-2-ureido-propionic acid
CID 44266898
(2S)-2-(benzylcarbamoylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266978
methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate
CID 90644980
(2S)-2-(3,3-diphenylpropanoylamino)-3-(4-nitrophenyl)propanoic acid
CID 137659576
(S)-3-Phenyl-2-(3-p-tolyl-ureido)-propionic acid methyl ester
CID 940803
2-(N'-(4-chlorophenyl)ureido)-3-phenylpropanoic acid
CID 2974789
(2S)-3-phenyl-2-[({[4-(trifluoromethyl)phenyl]amino}carbonyl) amino]propanoic acid
CID 22161394
A-101
CID 188218
Glutaryl-L-phenylalanine p-nitroanilide
CID 111098

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid (CID 4562393) is 2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid is O=C(Nc1ccc([N+](=O)[O-])cc1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is HULIVLIPXGGTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c20-15(21)14(10-11-4-2-1-3-5-11)18-16(22)17-12-6-8-13(9-7-12)19(23)24/h1-9,14H,10H2,(H,20,21)(H2,17,18,22).
What are the key properties of 2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid?
2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 329.31 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 4562393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).