(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid

C14H19FN2O3S — CID 664276

IUPAC(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H19FN2O3S/c1-21-9-7-12(13(18)19)17-14(20)16-8-6-10-2-4-11(15)5-3-10/h2-5,12H,6-9H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeySNBKAWLHUFXNFL-LBPRGKRZSA-N
MW314.38 g/mol
LogP1.87
Rot. Bonds8

About (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 664276) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID664276
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H19FN2O3S/c1-21-9-7-12(13(18)19)17-14(20)16-8-6-10-2-4-11(15)5-3-10/h2-5,12H,6-9H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeySNBKAWLHUFXNFL-LBPRGKRZSA-N
XLogP1.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031
(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 104910048
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
(2R)-4-methylsulfanyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 106404594
2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 43106288
(2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid
CID 89116293
(2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 63823624
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076
(2S)-N-ethyl-2-[2-(4-fluorophenyl)ethylcarbamoylamino]propanamide
CID 36505869
(2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide
CID 71459519

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 664276) is (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)NCCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is SNBKAWLHUFXNFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-21-9-7-12(13(18)19)17-14(20)16-8-6-10-2-4-11(15)5-3-10/h2-5,12H,6-9H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 314.38 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 664276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).