(2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid

C11H15N3O4 — CID 10491077

IUPAC(2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid
SMILESCc1ccc([N+](=O)[O-])c(NCC[C@H](N)C(=O)O)c1
InChIInChI=1S/C11H15N3O4/c1-7-2-3-10(14(17)18)9(6-7)13-5-4-8(12)11(15)16/h2-3,6,8,13H,4-5,12H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyUMVISFHDEGYFMH-QMMMGPOBSA-N
MW253.26 g/mol
LogP1.12
Rot. Bonds6

About (2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid

(2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid (PubChem CID 10491077) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is (2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid
PubChem CID10491077
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name(2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid
SMILESCc1ccc([N+](=O)[O-])c(NCC[C@H](N)C(=O)O)c1
InChIInChI=1S/C11H15N3O4/c1-7-2-3-10(14(17)18)9(6-7)13-5-4-8(12)11(15)16/h2-3,6,8,13H,4-5,12H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyUMVISFHDEGYFMH-QMMMGPOBSA-N
XLogP1.12
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.12
H-Bond Donors ≤ 53
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

2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid
CID 67838453
(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid
CID 67838838
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
2-amino-N-(5-methyl-2-nitrophenyl)butanamide
CID 112557726
2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid
CID 67838462
2-amino-6-(2-nitroanilino)hexanoic acid
CID 67821509
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid
CID 67838178
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
5-methyl-2-nitro-N-octylaniline
CID 115568902
magnesium;5-amino-8-(5-methyl-2-nitroanilino)oct-1-en-4-ol;hydrobromide
CID 173354217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid (CID 10491077) is (2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid is Cc1ccc([N+](=O)[O-])c(NCC[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid?
The InChIKey is UMVISFHDEGYFMH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-7-2-3-10(14(17)18)9(6-7)13-5-4-8(12)11(15)16/h2-3,6,8,13H,4-5,12H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid?
(2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid has a molecular weight of 253.26 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid is sourced from PubChem (CID 10491077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).