(2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C24H31FN2O2S — CID 100636283

IUPAC(2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C24H31FN2O2S/c1-3-15-26-24(29)22(4-2)27(16-14-19-8-6-5-7-9-19)23(28)18-30-17-20-10-12-21(25)13-11-20/h5-13,22H,3-4,14-18H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyFGRGTBFTTZAVQN-QFIPXVFZSA-N
MW430.59 g/mol
LogP4.43
Rot. Bonds12

About (2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100636283) has the molecular formula C24H31FN2O2S and a molecular weight of 430.59 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100636283
Molecular FormulaC24H31FN2O2S
Molecular Weight430.59 g/mol
Exact Mass430.21
IUPAC Name(2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C24H31FN2O2S/c1-3-15-26-24(29)22(4-2)27(16-14-19-8-6-5-7-9-19)23(28)18-30-17-20-10-12-21(25)13-11-20/h5-13,22H,3-4,14-18H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyFGRGTBFTTZAVQN-QFIPXVFZSA-N
XLogP4.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132715266
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678578
N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132612219
(2R)-N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100607459
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide
CID 100536693
2-[(4-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132669048
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100575984
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100536730
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100509573
N-butyl-2-[[2-(4-fluorophenyl)acetyl]-(2-phenylethyl)amino]butanamide
CID 132705262
2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132669046
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100636283) is (2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is FGRGTBFTTZAVQN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31FN2O2S/c1-3-15-26-24(29)22(4-2)27(16-14-19-8-6-5-7-9-19)23(28)18-30-17-20-10-12-21(25)13-11-20/h5-13,22H,3-4,14-18H2,1-2H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 430.59 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100636283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).