methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate

C13H16ClFN2O3S — CID 2031122

IUPACmethyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O3S/c1-20-12(18)11(5-6-21-2)17-13(19)16-8-3-4-10(15)9(14)7-8/h3-4,7,11H,5-6H2,1-2H3,(H2,16,17,19)/t11-/m0/s1
InChIKeyGQNBLJCDGGQUPW-NSHDSACASA-N
MW334.80 g/mol
LogP2.90
Rot. Bonds6

About methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 2031122) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID2031122
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Namemethyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O3S/c1-20-12(18)11(5-6-21-2)17-13(19)16-8-3-4-10(15)9(14)7-8/h3-4,7,11H,5-6H2,1-2H3,(H2,16,17,19)/t11-/m0/s1
InChIKeyGQNBLJCDGGQUPW-NSHDSACASA-N
XLogP2.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 2031122) is methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is GQNBLJCDGGQUPW-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-20-12(18)11(5-6-21-2)17-13(19)16-8-3-4-10(15)9(14)7-8/h3-4,7,11H,5-6H2,1-2H3,(H2,16,17,19)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 334.80 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2031122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).