(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid

C11H11N3O7 — CID 71384663

IUPAC(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11N3O7/c1-2-8(11(16)17)12-10(15)7-4-3-6(13(18)19)5-9(7)14(20)21/h3-5,8H,2H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeyVOYNKSNHJHLKDG-QMMMGPOBSA-N
MW297.22 g/mol
LogP1.10
Rot. Bonds6

About (2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid

(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid (PubChem CID 71384663) has the molecular formula C11H11N3O7 and a molecular weight of 297.22 g/mol. Its IUPAC name is (2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
PubChem CID71384663
Molecular FormulaC11H11N3O7
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Name(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11N3O7/c1-2-8(11(16)17)12-10(15)7-4-3-6(13(18)19)5-9(7)14(20)21/h3-5,8H,2H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeyVOYNKSNHJHLKDG-QMMMGPOBSA-N
XLogP1.10
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576
(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121611
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid
CID 78910208
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 80751071
(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 107821539
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid (CID 71384663) is (2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid is CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid?
The InChIKey is VOYNKSNHJHLKDG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11N3O7/c1-2-8(11(16)17)12-10(15)7-4-3-6(13(18)19)5-9(7)14(20)21/h3-5,8H,2H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid?
(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid has a molecular weight of 297.22 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 71384663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).