(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid

C15H21N3O6 — CID 40500047

IUPAC(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
SMILESCOCCCN[C@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)O
InChIInChI=1S/C15H21N3O6/c1-10-4-5-11(18(22)23)8-12(10)17-14(19)9-13(15(20)21)16-6-3-7-24-2/h4-5,8,13,16H,3,6-7,9H2,1-2H3,(H,17,19)(H,20,21)/t13-/m1/s1
InChIKeyVRYXKCAVMYYZKL-CYBMUJFWSA-N
MW339.35 g/mol
LogP1.31
Rot. Bonds10

About (2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid

(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid (PubChem CID 40500047) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
PubChem CID40500047
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
SMILESCOCCCN[C@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)O
InChIInChI=1S/C15H21N3O6/c1-10-4-5-11(18(22)23)8-12(10)17-14(19)9-13(15(20)21)16-6-3-7-24-2/h4-5,8,13,16H,3,6-7,9H2,1-2H3,(H,17,19)(H,20,21)/t13-/m1/s1
InChIKeyVRYXKCAVMYYZKL-CYBMUJFWSA-N
XLogP1.31
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic 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

4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 66491276
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 18858284
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519
(2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 7592033
4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500
2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858530
4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 18858481
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858514
(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 40517829
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
CID 1305011
4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 18858561

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid (CID 40500047) is (2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid is COCCCN[C@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)O.
What is the InChIKey of (2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
The InChIKey is VRYXKCAVMYYZKL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-10-4-5-11(18(22)23)8-12(10)17-14(19)9-13(15(20)21)16-6-3-7-24-2/h4-5,8,13,16H,3,6-7,9H2,1-2H3,(H,17,19)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid has a molecular weight of 339.35 g/mol, XLogP of 1.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 40500047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).