(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid

C12H15N3O6 — CID 107825793

IUPAC(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
SMILESCc1ccc(NC(=O)N[C@@H](CCO)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-7-2-3-8(6-10(7)15(20)21)13-12(19)14-9(4-5-16)11(17)18/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeyLJPBJDAJQIAXCU-VIFPVBQESA-N
MW297.27 g/mol
LogP0.86
Rot. Bonds6

About (2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid

(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid (PubChem CID 107825793) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
PubChem CID107825793
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
SMILESCc1ccc(NC(=O)N[C@@H](CCO)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-7-2-3-8(6-10(7)15(20)21)13-12(19)14-9(4-5-16)11(17)18/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeyLJPBJDAJQIAXCU-VIFPVBQESA-N
XLogP0.86
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.86
H-Bond Donors ≤ 54
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

(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566011
3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 61184675
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107812033
(2R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829672
3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 81085695
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea
CID 111452549
4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044
4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
CID 61244982
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107792067
(2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829546

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid (CID 107825793) is (2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid is Cc1ccc(NC(=O)N[C@@H](CCO)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid?
The InChIKey is LJPBJDAJQIAXCU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O6/c1-7-2-3-8(6-10(7)15(20)21)13-12(19)14-9(4-5-16)11(17)18/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid?
(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid has a molecular weight of 297.27 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107825793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).