(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid

C12H14N2O7 — CID 107834695

IUPAC(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid
SMILESCOc1cccc([N+](=O)[O-])c1C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H14N2O7/c1-21-9-4-2-3-7(14(19)20)10(9)11(16)13-6-5-8(15)12(17)18/h2-4,8,15H,5-6H2,1H3,(H,13,16)(H,17,18)/t8-/m0/s1
InChIKeyBEKZWUQMNZXPTA-QMMMGPOBSA-N
MW298.25 g/mol
LogP0.17
Rot. Bonds7

About (2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid

(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid (PubChem CID 107834695) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid
PubChem CID107834695
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid
SMILESCOc1cccc([N+](=O)[O-])c1C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H14N2O7/c1-21-9-4-2-3-7(14(19)20)10(9)11(16)13-6-5-8(15)12(17)18/h2-4,8,15H,5-6H2,1H3,(H,13,16)(H,17,18)/t8-/m0/s1
InChIKeyBEKZWUQMNZXPTA-QMMMGPOBSA-N
XLogP0.17
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.17
H-Bond Donors ≤ 53
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

N-[(2R)-2-hydroxypropyl]-2-methoxy-6-nitrobenzamide
CID 83058004
2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
CID 114006239
(2S)-2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
CID 114006576
2-methoxy-6-nitro-N-prop-2-enylbenzamide
CID 81420346
3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid
CID 81395438
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-6-nitrobenzamide
CID 81414526
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585
N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-nitrobenzamide
CID 81413714
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide
CID 106168769
3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid
CID 81421028
(2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 107833599
4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832365

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid (CID 107834695) is (2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid is COc1cccc([N+](=O)[O-])c1C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid?
The InChIKey is BEKZWUQMNZXPTA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-21-9-4-2-3-7(14(19)20)10(9)11(16)13-6-5-8(15)12(17)18/h2-4,8,15H,5-6H2,1H3,(H,13,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid?
(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid has a molecular weight of 298.25 g/mol, XLogP of 0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 107834695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).