(2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide

C23H30N2O2S — CID 100638974

IUPAC(2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CSCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C23H30N2O2S/c1-17(2)24-23(27)19(4)25(14-20-8-6-5-7-9-20)22(26)16-28-15-21-12-10-18(3)11-13-21/h5-13,17,19H,14-16H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyIRZRSUMSMPEWQS-IBGZPJMESA-N
MW398.57 g/mol
LogP4.17
Rot. Bonds9

About (2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100638974) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID100638974
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name(2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CSCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C23H30N2O2S/c1-17(2)24-23(27)19(4)25(14-20-8-6-5-7-9-20)22(26)16-28-15-21-12-10-18(3)11-13-21/h5-13,17,19H,14-16H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyIRZRSUMSMPEWQS-IBGZPJMESA-N
XLogP4.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide 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

2-[(2-benzylsulfanylacetyl)-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132657985
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100663967
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100683880
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132664288
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100647089
(2R)-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100669069
(2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide
CID 100663170
(2S)-2-[benzyl-[2-(4-methylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100645911
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 100561434
(2S)-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-N-propan-2-ylpropanamide
CID 100663135
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 132653824
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100532977

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide (CID 100638974) is (2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(CSCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is IRZRSUMSMPEWQS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-17(2)24-23(27)19(4)25(14-20-8-6-5-7-9-20)22(26)16-28-15-21-12-10-18(3)11-13-21/h5-13,17,19H,14-16H2,1-4H3,(H,24,27)/t19-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 398.57 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100638974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).