methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate

C16H19N3O3S — CID 97002797

IUPACmethyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate
SMILESCOC(=O)[C@H](CNC(=O)Nc1nc(C)c(C)s1)c1ccccc1
InChIInChI=1S/C16H19N3O3S/c1-10-11(2)23-16(18-10)19-15(21)17-9-13(14(20)22-3)12-7-5-4-6-8-12/h4-8,13H,9H2,1-3H3,(H2,17,18,19,21)/t13-/m1/s1
InChIKeyOYMOHJLGMLAHSZ-CYBMUJFWSA-N
MW333.41 g/mol
LogP2.84
Rot. Bonds5

About methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate

methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate (PubChem CID 97002797) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate
PubChem CID97002797
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Namemethyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate
SMILESCOC(=O)[C@H](CNC(=O)Nc1nc(C)c(C)s1)c1ccccc1
InChIInChI=1S/C16H19N3O3S/c1-10-11(2)23-16(18-10)19-15(21)17-9-13(14(20)22-3)12-7-5-4-6-8-12/h4-8,13H,9H2,1-3H3,(H2,17,18,19,21)/t13-/m1/s1
InChIKeyOYMOHJLGMLAHSZ-CYBMUJFWSA-N
XLogP2.84
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate 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

3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methoxypropanoic acid
CID 106109875
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylacetic acid
CID 61465850
2-[[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]methyl]pentanoic acid
CID 65223400
1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
CID 108864824
1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
CID 108897956
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[(E)-2-phenylethenyl]urea
CID 108903306
2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 62878500
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 61466520
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-oxobutyl)urea
CID 108895174
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 733834
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 51151024
2-[N-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]acetic acid
CID 61466028

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate?
The IUPAC name of methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate (CID 97002797) is methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate.
What is the SMILES notation for methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate?
The canonical SMILES for methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate is COC(=O)[C@H](CNC(=O)Nc1nc(C)c(C)s1)c1ccccc1.
What is the InChIKey of methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate?
The InChIKey is OYMOHJLGMLAHSZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10-11(2)23-16(18-10)19-15(21)17-9-13(14(20)22-3)12-7-5-4-6-8-12/h4-8,13H,9H2,1-3H3,(H2,17,18,19,21)/t13-/m1/s1.
What are the key properties of methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate?
methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate has a molecular weight of 333.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate is sourced from PubChem (CID 97002797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).