(2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid

C12H14N2O6 — CID 28880412

IUPAC(2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C12H14N2O6/c1-6-4-3-5-8(14(19)20)9(6)11(16)13-10(7(2)15)12(17)18/h3-5,7,10,15H,1-2H3,(H,13,16)(H,17,18)/t7-,10+/m1/s1
InChIKeyDQNFQXMGNRJQLO-XCBNKYQSSA-N
MW282.25 g/mol
LogP0.47
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid

(2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid (PubChem CID 28880412) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid
PubChem CID28880412
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name(2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C12H14N2O6/c1-6-4-3-5-8(14(19)20)9(6)11(16)13-10(7(2)15)12(17)18/h3-5,7,10,15H,1-2H3,(H,13,16)(H,17,18)/t7-,10+/m1/s1
InChIKeyDQNFQXMGNRJQLO-XCBNKYQSSA-N
XLogP0.47
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.47
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-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide
CID 99842764
(2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 28880396
N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
CID 113492598
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide
CID 129434064
N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide
CID 106184128
2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
CID 119049900
N-(3-hydroxy-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 64793808
2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
CID 115427328
(2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965038
2-[(2,3-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61200115
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid (CID 28880412) is (2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid is Cc1cccc([N+](=O)[O-])c1C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid?
The InChIKey is DQNFQXMGNRJQLO-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-6-4-3-5-8(14(19)20)9(6)11(16)13-10(7(2)15)12(17)18/h3-5,7,10,15H,1-2H3,(H,13,16)(H,17,18)/t7-,10+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid has a molecular weight of 282.25 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 28880412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).