(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C13H17FN2O4S — CID 104910096

IUPAC(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(F)ccc1NC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C13H17FN2O4S/c1-20-11-7-8(14)3-4-9(11)15-13(19)16-10(12(17)18)5-6-21-2/h3-4,7,10H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1
InChIKeyUBDNUUWWPXHYRD-SNVBAGLBSA-N
MW316.35 g/mol
LogP2.16
Rot. Bonds7

About (2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910096) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is (2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910096
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(F)ccc1NC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C13H17FN2O4S/c1-20-11-7-8(14)3-4-9(11)15-13(19)16-10(12(17)18)5-6-21-2/h3-4,7,10H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1
InChIKeyUBDNUUWWPXHYRD-SNVBAGLBSA-N
XLogP2.16
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62474332
(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107529791
(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82682561
(2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 54967553
2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108867844
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82860101
2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3326622
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61201521
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
1-(4-fluoro-2-methoxyphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473635
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
3-(4-fluoro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898275

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910096) is (2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is COc1cc(F)ccc1NC(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is UBDNUUWWPXHYRD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-20-11-7-8(14)3-4-9(11)15-13(19)16-10(12(17)18)5-6-21-2/h3-4,7,10H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).