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

C11H12N2O6 — CID 36690277

IUPAC(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
SMILESC[C@H](O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H12N2O6/c1-6(14)9(11(16)17)12-10(15)7-2-4-8(5-3-7)13(18)19/h2-6,9,14H,1H3,(H,12,15)(H,16,17)/t6-,9+/m0/s1
InChIKeyVBNQFMDAUUHCAE-IMTBSYHQSA-N
MW268.23 g/mol
LogP0.16
Rot. Bonds5

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

(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid (PubChem CID 36690277) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
PubChem CID36690277
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
SMILESC[C@H](O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H12N2O6/c1-6(14)9(11(16)17)12-10(15)7-2-4-8(5-3-7)13(18)19/h2-6,9,14H,1H3,(H,12,15)(H,16,17)/t6-,9+/m0/s1
InChIKeyVBNQFMDAUUHCAE-IMTBSYHQSA-N
XLogP0.16
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
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

3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide
CID 59698158
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 28740968
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide
CID 786413
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of (2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid (CID 36690277) is (2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for (2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid is C[C@H](O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid?
The InChIKey is VBNQFMDAUUHCAE-IMTBSYHQSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-6(14)9(11(16)17)12-10(15)7-2-4-8(5-3-7)13(18)19/h2-6,9,14H,1H3,(H,12,15)(H,16,17)/t6-,9+/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid?
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid has a molecular weight of 268.23 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 36690277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).