N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide

C24H31ClN2O2S — CID 133227452

IUPACN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCc1ccccc1CSCC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C24H31ClN2O2S/c1-17-9-6-7-11-20(17)15-30-16-22(28)27(14-19-10-8-12-21(25)13-19)18(2)23(29)26-24(3,4)5/h6-13,18H,14-16H2,1-5H3,(H,26,29)
InChIKeyXMUZCLYQMGIOTO-UHFFFAOYSA-N
MW447.04 g/mol
LogP5.21
Rot. Bonds8

About N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide

N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 133227452) has the molecular formula C24H31ClN2O2S and a molecular weight of 447.04 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID133227452
Molecular FormulaC24H31ClN2O2S
Molecular Weight447.04 g/mol
Exact Mass446.18
IUPAC NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCc1ccccc1CSCC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C24H31ClN2O2S/c1-17-9-6-7-11-20(17)15-30-16-22(28)27(14-19-10-8-12-21(25)13-19)18(2)23(29)26-24(3,4)5/h6-13,18H,14-16H2,1-5H3,(H,26,29)
InChIKeyXMUZCLYQMGIOTO-UHFFFAOYSA-N
XLogP5.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132710667
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132716147
(2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548704
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133220793
2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227660
N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide
CID 133260357
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132721748
N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132946532
(2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100655725
N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132711567
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132715998

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide (CID 133227452) is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide is Cc1ccccc1CSCC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is XMUZCLYQMGIOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2S/c1-17-9-6-7-11-20(17)15-30-16-22(28)27(14-19-10-8-12-21(25)13-19)18(2)23(29)26-24(3,4)5/h6-13,18H,14-16H2,1-5H3,(H,26,29).
What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 447.04 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 133227452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).