(2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid

C11H12FNO3S — CID 142708958

IUPAC(2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid
SMILESO=C(N[C@@H](CCS)C(=O)O)c1ccccc1F
InChIInChI=1S/C11H12FNO3S/c12-8-4-2-1-3-7(8)10(14)13-9(5-6-17)11(15)16/h1-4,9,17H,5-6H2,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyINFMILTXIBLFOP-VIFPVBQESA-N
MW257.29 g/mol
LogP1.33
Rot. Bonds5

About (2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid

(2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid (PubChem CID 142708958) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is (2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid
PubChem CID142708958
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Name(2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid
SMILESO=C(N[C@@H](CCS)C(=O)O)c1ccccc1F
InChIInChI=1S/C11H12FNO3S/c12-8-4-2-1-3-7(8)10(14)13-9(5-6-17)11(15)16/h1-4,9,17H,5-6H2,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyINFMILTXIBLFOP-VIFPVBQESA-N
XLogP1.33
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 16778206
2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708988
(2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708981
6-[(2-fluorobenzoyl)amino]-2-methylheptanoic acid
CID 65286202
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004822
2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid
CID 114212487
(2S)-2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid
CID 61153204
2-fluoro-N-[(2S,3S)-3-[(2-fluorobenzoyl)amino]-1,4-dihydroxybutan-2-yl]benzamide
CID 10570753
(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990
2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 3315693
2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid
CID 43387751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid (CID 142708958) is (2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid is O=C(N[C@@H](CCS)C(=O)O)c1ccccc1F.
What is the InChIKey of (2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid?
The InChIKey is INFMILTXIBLFOP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12FNO3S/c12-8-4-2-1-3-7(8)10(14)13-9(5-6-17)11(15)16/h1-4,9,17H,5-6H2,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid?
(2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid has a molecular weight of 257.29 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 142708958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).