(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid

C15H21N3O5 — CID 2206631

IUPAC(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
SMILESCC(C)CCN[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H21N3O5/c1-10(2)6-7-16-13(15(20)21)9-14(19)17-11-4-3-5-12(8-11)18(22)23/h3-5,8,10,13,16H,6-7,9H2,1-2H3,(H,17,19)(H,20,21)/t13-/m1/s1
InChIKeyMCRCCKWYUKEKDQ-CYBMUJFWSA-N
MW323.35 g/mol
LogP2.01
Rot. Bonds9

About (2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid

(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid (PubChem CID 2206631) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
PubChem CID2206631
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
SMILESCC(C)CCN[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H21N3O5/c1-10(2)6-7-16-13(15(20)21)9-14(19)17-11-4-3-5-12(8-11)18(22)23/h3-5,8,10,13,16H,6-7,9H2,1-2H3,(H,17,19)(H,20,21)/t13-/m1/s1
InChIKeyMCRCCKWYUKEKDQ-CYBMUJFWSA-N
XLogP2.01
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.01
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

(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 40517829
2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid
CID 4860884
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 7166204
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764
N-(3-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716474
2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
CID 18858600
4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
CID 43096922
2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid
CID 3821512
N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide
CID 51194826
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid (CID 2206631) is (2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid is CC(C)CCN[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid?
The InChIKey is MCRCCKWYUKEKDQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-10(2)6-7-16-13(15(20)21)9-14(19)17-11-4-3-5-12(8-11)18(22)23/h3-5,8,10,13,16H,6-7,9H2,1-2H3,(H,17,19)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid?
(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 2206631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).