(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide

C14H21N3O4S — CID 9453760

IUPAC(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1cc(NC(=O)[C@H](CCSC)NC(N)=O)cc(OC)c1
InChIInChI=1S/C14H21N3O4S/c1-20-10-6-9(7-11(8-10)21-2)16-13(18)12(4-5-22-3)17-14(15)19/h6-8,12H,4-5H2,1-3H3,(H,16,18)(H3,15,17,19)/t12-/m0/s1
InChIKeyHKLCJSUKXGWJEY-LBPRGKRZSA-N
MW327.41 g/mol
LogP1.43
Rot. Bonds8

About (2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide

(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide (PubChem CID 9453760) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
PubChem CID9453760
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1cc(NC(=O)[C@H](CCSC)NC(N)=O)cc(OC)c1
InChIInChI=1S/C14H21N3O4S/c1-20-10-6-9(7-11(8-10)21-2)16-13(18)12(4-5-22-3)17-14(15)19/h6-8,12H,4-5H2,1-3H3,(H,16,18)(H3,15,17,19)/t12-/m0/s1
InChIKeyHKLCJSUKXGWJEY-LBPRGKRZSA-N
XLogP1.43
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453759
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001995
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate
CID 5024447
2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 55548634
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
(2R)-2-(carbamoylamino)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9213493
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
2-(carbamoylamino)-4-methylsulfanyl-N-(4-phenylmethoxyphenyl)butanamide
CID 4781913
4-chloro-N-[1-(3-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51065776
N-[(2R)-1-(4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2438761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide (CID 9453760) is (2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide is COc1cc(NC(=O)[C@H](CCSC)NC(N)=O)cc(OC)c1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide?
The InChIKey is HKLCJSUKXGWJEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-20-10-6-9(7-11(8-10)21-2)16-13(18)12(4-5-22-3)17-14(15)19/h6-8,12H,4-5H2,1-3H3,(H,16,18)(H3,15,17,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide?
(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide has a molecular weight of 327.41 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 9453760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).