(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid

C11H12N2O6 — CID 107834585

IUPAC(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6/c14-9(11(16)17)4-5-12-10(15)7-2-1-3-8(6-7)13(18)19/h1-3,6,9,14H,4-5H2,(H,12,15)(H,16,17)/t9-/m0/s1
InChIKeyMCPNFIGQMHRHFP-VIFPVBQESA-N
MW268.22 g/mol
LogP0.16
Rot. Bonds6

About (2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid

(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid (PubChem CID 107834585) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
PubChem CID107834585
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6/c14-9(11(16)17)4-5-12-10(15)7-2-1-3-8(6-7)13(18)19/h1-3,6,9,14H,4-5H2,(H,12,15)(H,16,17)/t9-/m0/s1
InChIKeyMCPNFIGQMHRHFP-VIFPVBQESA-N
XLogP0.16
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.16
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-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831940
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide
CID 121132093
4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831774
2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 107832577
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
N-benzyl-3-nitro(11C)benzamide
CID 71606846
(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006574
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid (CID 107834585) is (2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid is O=C(NCC[C@H](O)C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid?
The InChIKey is MCPNFIGQMHRHFP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O6/c14-9(11(16)17)4-5-12-10(15)7-2-1-3-8(6-7)13(18)19/h1-3,6,9,14H,4-5H2,(H,12,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid?
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid has a molecular weight of 268.22 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 107834585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).