(2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid

C11H12N2O7 — CID 107833599

IUPAC(2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid
SMILESCOc1c(C(=O)NC[C@H](O)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O7/c1-20-9-6(3-2-4-7(9)13(18)19)10(15)12-5-8(14)11(16)17/h2-4,8,14H,5H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeyDYVOGPANMOKQKF-QMMMGPOBSA-N
MW284.22 g/mol
LogP-0.22
Rot. Bonds6

About (2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid

(2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid (PubChem CID 107833599) has the molecular formula C11H12N2O7 and a molecular weight of 284.22 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid
PubChem CID107833599
Molecular FormulaC11H12N2O7
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name(2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid
SMILESCOc1c(C(=O)NC[C@H](O)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O7/c1-20-9-6(3-2-4-7(9)13(18)19)10(15)12-5-8(14)11(16)17/h2-4,8,14H,5H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeyDYVOGPANMOKQKF-QMMMGPOBSA-N
XLogP-0.22
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 5-0.22
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

2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701
N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide
CID 107155337
ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
2-hydroxy-3-(naphthalene-1-carbonylamino)propanoic acid
CID 66165230
N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
CID 104981317
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 78799511
(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid
CID 107834695
2-hydroxy-N-(3-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 103800130
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
N-[(2R)-2-hydroxypropyl]-2-methoxy-6-nitrobenzamide
CID 83058004

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid (CID 107833599) is (2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid is COc1c(C(=O)NC[C@H](O)C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid?
The InChIKey is DYVOGPANMOKQKF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N2O7/c1-20-9-6(3-2-4-7(9)13(18)19)10(15)12-5-8(14)11(16)17/h2-4,8,14H,5H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid?
(2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid has a molecular weight of 284.22 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 107833599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).