propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate

C21H25NO3S — CID 55532937

IUPACpropan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate
SMILESCSc1ccc(C)c(C(=O)NC(CC(=O)OC(C)C)c2ccccc2)c1
InChIInChI=1S/C21H25NO3S/c1-14(2)25-20(23)13-19(16-8-6-5-7-9-16)22-21(24)18-12-17(26-4)11-10-15(18)3/h5-12,14,19H,13H2,1-4H3,(H,22,24)
InChIKeyNUWVASZAXAHROE-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.53
Rot. Bonds7

About propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate

propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate (PubChem CID 55532937) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate
PubChem CID55532937
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Namepropan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate
SMILESCSc1ccc(C)c(C(=O)NC(CC(=O)OC(C)C)c2ccccc2)c1
InChIInChI=1S/C21H25NO3S/c1-14(2)25-20(23)13-19(16-8-6-5-7-9-16)22-21(24)18-12-17(26-4)11-10-15(18)3/h5-12,14,19H,13H2,1-4H3,(H,22,24)
InChIKeyNUWVASZAXAHROE-UHFFFAOYSA-N
XLogP4.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-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

methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 120630951
propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
CID 46698905
propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 46657556
propan-2-yl 3-[(7-fluoro-2-methylquinoline-3-carbonyl)amino]-3-phenylpropanoate
CID 46808074
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
CID 55464119
propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate
CID 55439935
propan-2-yl 2-methyl-5-methylsulfanylbenzoate
CID 112724210
propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate
CID 46686826
3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432180
N-[2-(dimethylamino)-2-phenylethyl]-2-methyl-5-methylsulfanylbenzamide
CID 134018244
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
propan-2-yl 3-[[3-(methylsulfamoyl)benzoyl]amino]-3-phenylpropanoate
CID 46483453

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate (CID 55532937) is propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate is CSc1ccc(C)c(C(=O)NC(CC(=O)OC(C)C)c2ccccc2)c1.
What is the InChIKey of propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate?
The InChIKey is NUWVASZAXAHROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-14(2)25-20(23)13-19(16-8-6-5-7-9-16)22-21(24)18-12-17(26-4)11-10-15(18)3/h5-12,14,19H,13H2,1-4H3,(H,22,24).
What are the key properties of propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate?
propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate has a molecular weight of 371.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 55532937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).