(2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid

C11H11FN2O6 — CID 103296976

IUPAC(2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N[C@@H](CO)C(=O)O)c1F
InChIInChI=1S/C11H11FN2O6/c1-5-2-6(14(19)20)3-7(9(5)12)10(16)13-8(4-15)11(17)18/h2-3,8,15H,4H2,1H3,(H,13,16)(H,17,18)/t8-/m0/s1
InChIKeyKLSGAEJSEBVTPV-QMMMGPOBSA-N
MW286.22 g/mol
LogP0.22
Rot. Bonds5

About (2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid

(2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid (PubChem CID 103296976) has the molecular formula C11H11FN2O6 and a molecular weight of 286.22 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid
PubChem CID103296976
Molecular FormulaC11H11FN2O6
Molecular Weight286.22 g/mol
Exact Mass286.06
IUPAC Name(2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N[C@@H](CO)C(=O)O)c1F
InChIInChI=1S/C11H11FN2O6/c1-5-2-6(14(19)20)3-7(9(5)12)10(16)13-8(4-15)11(17)18/h2-3,8,15H,4H2,1H3,(H,13,16)(H,17,18)/t8-/m0/s1
InChIKeyKLSGAEJSEBVTPV-QMMMGPOBSA-N
XLogP0.22
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 50.22
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'}

Analyze (2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide
CID 103297678
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 103296985
2-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-3-methyl-5-nitrobenzamide
CID 106182714
N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297737
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 80751071
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
N-(1-cyclopropylbutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297389
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid (CID 103296976) is (2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid is Cc1cc([N+](=O)[O-])cc(C(=O)N[C@@H](CO)C(=O)O)c1F.
What is the InChIKey of (2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid?
The InChIKey is KLSGAEJSEBVTPV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11FN2O6/c1-5-2-6(14(19)20)3-7(9(5)12)10(16)13-8(4-15)11(17)18/h2-3,8,15H,4H2,1H3,(H,13,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid has a molecular weight of 286.22 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 103296976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).