(2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

C24H31FN2O3S — CID 100719465

IUPAC(2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C24H31FN2O3S/c1-17(2)13-26-24(29)18(3)27(14-20-7-5-6-8-22(20)25)23(28)16-31-15-19-9-11-21(30-4)12-10-19/h5-12,17-18H,13-16H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyDAFRMOXDYNAVHS-SFHVURJKSA-N
MW446.59 g/mol
LogP4.26
Rot. Bonds11

About (2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100719465) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100719465
Molecular FormulaC24H31FN2O3S
Molecular Weight446.59 g/mol
Exact Mass446.20
IUPAC Name(2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C24H31FN2O3S/c1-17(2)13-26-24(29)18(3)27(14-20-7-5-6-8-22(20)25)23(28)16-31-15-19-9-11-21(30-4)12-10-19/h5-12,17-18H,13-16H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyDAFRMOXDYNAVHS-SFHVURJKSA-N
XLogP4.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719359
2-[(4-methoxyphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132714772
(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100724526
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132720314
N-ethyl-2-[(2-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132763685
2-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132708389
2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172483
2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194439
N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132714798
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132616961
N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132720355
(2R)-2-[(2-fluorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 100719250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100719465) is (2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)cc1.
What is the InChIKey of (2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is DAFRMOXDYNAVHS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-17(2)13-26-24(29)18(3)27(14-20-7-5-6-8-22(20)25)23(28)16-31-15-19-9-11-21(30-4)12-10-19/h5-12,17-18H,13-16H2,1-4H3,(H,26,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 446.59 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100719465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).