(2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide

C21H25FN2O2S — CID 100621577

IUPAC(2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1C
InChIInChI=1S/C21H25FN2O2S/c1-15-8-4-5-10-18(15)13-27-14-20(25)24(16(2)21(26)23-3)12-17-9-6-7-11-19(17)22/h4-11,16H,12-14H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyXXYJJZWKWIIQQU-INIZCTEOSA-N
MW388.51 g/mol
LogP3.53
Rot. Bonds8

About (2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide

(2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide (PubChem CID 100621577) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
PubChem CID100621577
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name(2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1C
InChIInChI=1S/C21H25FN2O2S/c1-15-8-4-5-10-18(15)13-27-14-20(25)24(16(2)21(26)23-3)12-17-9-6-7-11-19(17)22/h4-11,16H,12-14H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyXXYJJZWKWIIQQU-INIZCTEOSA-N
XLogP3.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132947532
N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132711567
2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132652351
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100645677
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132671814
2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132612102
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100621752
(2S)-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100633860
(2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 100568564
(2S)-2-[(3-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634319
2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132615163
(2R)-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100669069

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide (CID 100621577) is (2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1C.
What is the InChIKey of (2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
The InChIKey is XXYJJZWKWIIQQU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-15-8-4-5-10-18(15)13-27-14-20(25)24(16(2)21(26)23-3)12-17-9-6-7-11-19(17)22/h4-11,16H,12-14H2,1-3H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
(2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide has a molecular weight of 388.51 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100621577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).