2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid

C15H21N3O5 — CID 119199256

IUPAC2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C15H21N3O5/c1-3-15(2,14(20)21)17-13(19)5-4-10-16-11-6-8-12(9-7-11)18(22)23/h6-9,16H,3-5,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyNWTWSRDJVQYOHE-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.16
Rot. Bonds9

About 2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid

2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid (PubChem CID 119199256) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid
PubChem CID119199256
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C15H21N3O5/c1-3-15(2,14(20)21)17-13(19)5-4-10-16-11-6-8-12(9-7-11)18(22)23/h6-9,16H,3-5,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyNWTWSRDJVQYOHE-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid
CID 79789555
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
5-(4-nitroanilino)pentanoic acid
CID 28972234
4-(4-nitroanilino)-N-prop-2-enylbutanamide
CID 29205202
6-(4-nitroanilino)hexanoic acid
CID 15992782
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide
CID 74637625
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate
CID 29209749
N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide
CID 51211735

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid (CID 119199256) is 2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid is CCC(C)(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid?
The InChIKey is NWTWSRDJVQYOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-3-15(2,14(20)21)17-13(19)5-4-10-16-11-6-8-12(9-7-11)18(22)23/h6-9,16H,3-5,10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid?
2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid is sourced from PubChem (CID 119199256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).