(2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C13H17ClN2O4S — CID 664290

IUPAC(2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(NC(=O)N[C@@H](CCSC)C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O4S/c1-20-11-4-3-8(7-9(11)14)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-/m0/s1
InChIKeyHEDUGSOPIMTAPF-JTQLQIEISA-N
MW332.81 g/mol
LogP2.68
Rot. Bonds7

About (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 664290) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID664290
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name(2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(NC(=O)N[C@@H](CCSC)C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O4S/c1-20-11-4-3-8(7-9(11)14)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-/m0/s1
InChIKeyHEDUGSOPIMTAPF-JTQLQIEISA-N
XLogP2.68
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 664290) is (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is COc1ccc(NC(=O)N[C@@H](CCSC)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is HEDUGSOPIMTAPF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-20-11-4-3-8(7-9(11)14)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-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 332.81 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 664290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).