(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C15H18N4O6 — CID 133126658

IUPAC(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N4O6/c16-11(8-13(20)21)15(23)18-7-1-2-12(18)14(22)17-9-3-5-10(6-4-9)19(24)25/h3-6,11-12H,1-2,7-8,16H2,(H,17,22)(H,20,21)/t11-,12+/m0/s1
InChIKeyXOJCPCPXSLLQGF-NWDGAFQWSA-N
MW350.33 g/mol
LogP0.33
Rot. Bonds6

About (3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 133126658) has the molecular formula C15H18N4O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID133126658
Molecular FormulaC15H18N4O6
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Name(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N4O6/c16-11(8-13(20)21)15(23)18-7-1-2-12(18)14(22)17-9-3-5-10(6-4-9)19(24)25/h3-6,11-12H,1-2,7-8,16H2,(H,17,22)(H,20,21)/t11-,12+/m0/s1
InChIKeyXOJCPCPXSLLQGF-NWDGAFQWSA-N
XLogP0.33
TPSA155.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 50.33
H-Bond Donors ≤ 53
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

(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 77245497
4-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 66982961
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 70180367
(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 15735525
4-[[1-[2-[[1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 78386052
4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90349211
(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 69465411
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18219635
4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 155886339
N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 86839958

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 133126658) is (3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is XOJCPCPXSLLQGF-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H18N4O6/c16-11(8-13(20)21)15(23)18-7-1-2-12(18)14(22)17-9-3-5-10(6-4-9)19(24)25/h3-6,11-12H,1-2,7-8,16H2,(H,17,22)(H,20,21)/t11-,12+/m0/s1.
What are the key properties of (3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 350.33 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 133126658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).