2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid

C12H15FN2O5S — CID 61028864

IUPAC2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H15FN2O5S/c1-21(19,20)6-5-10(11(16)17)15-12(18)14-9-4-2-3-8(13)7-9/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyICFQGVPTCXPGGY-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.84
Rot. Bonds6

About 2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid

2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid (PubChem CID 61028864) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
PubChem CID61028864
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H15FN2O5S/c1-21(19,20)6-5-10(11(16)17)15-12(18)14-9-4-2-3-8(13)7-9/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyICFQGVPTCXPGGY-UHFFFAOYSA-N
XLogP0.84
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81077248
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 58626510
(2R)-2-[(3-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 107565988
2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43100976
(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 107565890
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63048065
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid (CID 61028864) is 2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)Nc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid?
The InChIKey is ICFQGVPTCXPGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-21(19,20)6-5-10(11(16)17)15-12(18)14-9-4-2-3-8(13)7-9/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid?
2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid has a molecular weight of 318.33 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 61028864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).