(2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid

C12H15FN2O4 — CID 113364397

IUPAC(2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)Nc1cc(F)cc(OC)c1)C(=O)O
InChIInChI=1S/C12H15FN2O4/c1-3-10(11(16)17)15-12(18)14-8-4-7(13)5-9(6-8)19-2/h4-6,10H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyQHVVKGWTAOKTIQ-JTQLQIEISA-N
MW270.26 g/mol
LogP1.82
Rot. Bonds5

About (2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid

(2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid (PubChem CID 113364397) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is (2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid
PubChem CID113364397
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name(2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)Nc1cc(F)cc(OC)c1)C(=O)O
InChIInChI=1S/C12H15FN2O4/c1-3-10(11(16)17)15-12(18)14-8-4-7(13)5-9(6-8)19-2/h4-6,10H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyQHVVKGWTAOKTIQ-JTQLQIEISA-N
XLogP1.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469978
1-(3-fluoro-5-methoxyphenyl)-3-[(2S,3S)-3-methoxybutan-2-yl]urea
CID 100666210
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450
(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860457
1-(3-chloro-5-fluorophenyl)-3-(3-fluoro-5-methoxyphenyl)urea
CID 172732018
2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
CID 61181758
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82858920
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
N-(3-fluoro-5-methoxyphenyl)-2-sulfanylacetamide
CID 130500039
(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid
CID 42255068
(2R)-2-amino-N-(3-fluoro-5-methoxyphenyl)pentanamide
CID 113264156
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
CID 113364174

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid (CID 113364397) is (2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid is CC[C@H](NC(=O)Nc1cc(F)cc(OC)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is QHVVKGWTAOKTIQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-3-10(11(16)17)15-12(18)14-8-4-7(13)5-9(6-8)19-2/h4-6,10H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid?
(2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 270.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 113364397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).