(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid

C14H18N2O5 — CID 119369089

IUPAC(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(2)13(14(18)19)15-12(17)7-6-10-4-3-5-11(8-10)16(20)21/h3-5,8-9,13H,6-7H2,1-2H3,(H,15,17)(H,18,19)/t13-/m1/s1
InChIKeyADCZNVJAWBKNMZ-CYBMUJFWSA-N
MW294.31 g/mol
LogP1.75
Rot. Bonds7

About (2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid

(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid (PubChem CID 119369089) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid
PubChem CID119369089
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(2)13(14(18)19)15-12(17)7-6-10-4-3-5-11(8-10)16(20)21/h3-5,8-9,13H,6-7H2,1-2H3,(H,15,17)(H,18,19)/t13-/m1/s1
InChIKeyADCZNVJAWBKNMZ-CYBMUJFWSA-N
XLogP1.75
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.75
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 (2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic 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

N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide
CID 120505135
3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid
CID 104540991
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79010917
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 60761972
3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid
CID 82032766
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate
CID 43404120
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
CID 115923925
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid (CID 119369089) is (2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid is CC(C)[C@@H](NC(=O)CCc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid?
The InChIKey is ADCZNVJAWBKNMZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(2)13(14(18)19)15-12(17)7-6-10-4-3-5-11(8-10)16(20)21/h3-5,8-9,13H,6-7H2,1-2H3,(H,15,17)(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid?
(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid is sourced from PubChem (CID 119369089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).