(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H13FN2O5S — CID 104906248

IUPAC(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)O
InChIInChI=1S/C12H13FN2O5S/c1-21-5-4-10(12(17)18)14-11(16)8-6-7(15(19)20)2-3-9(8)13/h2-3,6,10H,4-5H2,1H3,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyHPPPBBCTTAUVIR-SNVBAGLBSA-N
MW316.31 g/mol
LogP1.67
Rot. Bonds7

About (2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 104906248) has the molecular formula C12H13FN2O5S and a molecular weight of 316.31 g/mol. Its IUPAC name is (2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID104906248
Molecular FormulaC12H13FN2O5S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Name(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)O
InChIInChI=1S/C12H13FN2O5S/c1-21-5-4-10(12(17)18)14-11(16)8-6-7(15(19)20)2-3-9(8)13/h2-3,6,10H,4-5H2,1H3,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyHPPPBBCTTAUVIR-SNVBAGLBSA-N
XLogP1.67
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
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

(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-nitrobenzamide
CID 115666714
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 104906248) is (2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)O.
What is the InChIKey of (2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HPPPBBCTTAUVIR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13FN2O5S/c1-21-5-4-10(12(17)18)14-11(16)8-6-7(15(19)20)2-3-9(8)13/h2-3,6,10H,4-5H2,1H3,(H,14,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 316.31 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).