(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid

C14H20N2O3S — CID 61183129

IUPAC(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid
SMILESCSc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3S/c1-9(2)8-12(13(17)18)16-14(19)15-10-4-6-11(20-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyPOFRKVHAUDBEJB-LBPRGKRZSA-N
MW296.39 g/mol
LogP3.03
Rot. Bonds6

About (2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid

(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid (PubChem CID 61183129) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid
PubChem CID61183129
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid
SMILESCSc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3S/c1-9(2)8-12(13(17)18)16-14(19)15-10-4-6-11(20-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyPOFRKVHAUDBEJB-LBPRGKRZSA-N
XLogP3.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid 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 (2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid (CID 61183129) is (2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid is CSc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is POFRKVHAUDBEJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9(2)8-12(13(17)18)16-14(19)15-10-4-6-11(20-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid?
(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 296.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 61183129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).