3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid

C13H17N3O5 — CID 60829429

IUPAC3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O5/c1-9(2)15(8-7-12(17)18)13(19)14-10-3-5-11(6-4-10)16(20)21/h3-6,9H,7-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyBNXUKQOXKQBDDY-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.31
Rot. Bonds6

About 3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid

3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 60829429) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID60829429
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O5/c1-9(2)15(8-7-12(17)18)13(19)14-10-3-5-11(6-4-10)16(20)21/h3-6,9H,7-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyBNXUKQOXKQBDDY-UHFFFAOYSA-N
XLogP2.31
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
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'}

Analyze 3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoic acid
CID 61184948
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 94031767
2-[2-hydroxyethyl(propan-2-yl)amino]-N-(4-nitrophenyl)acetamide
CID 60691484
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea
CID 54946123
4-[[1-[[1-[[1-[[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 91976917
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
CID 55174543
N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
CID 42767507
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid (CID 60829429) is 3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is BNXUKQOXKQBDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-9(2)15(8-7-12(17)18)13(19)14-10-3-5-11(6-4-10)16(20)21/h3-6,9H,7-8H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60829429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).