(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide

C23H30N2O2S — CID 100647089

IUPAC(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CSCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C23H30N2O2S/c1-17(2)24-23(27)19(4)25(14-20-10-6-5-7-11-20)22(26)16-28-15-21-12-8-9-18(3)13-21/h5-13,17,19H,14-16H2,1-4H3,(H,24,27)/t19-/m1/s1
InChIKeyBWOIQFGMBVUSFQ-LJQANCHMSA-N
MW398.57 g/mol
LogP4.17
Rot. Bonds9

About (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100647089) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID100647089
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CSCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C23H30N2O2S/c1-17(2)24-23(27)19(4)25(14-20-10-6-5-7-11-20)22(26)16-28-15-21-12-8-9-18(3)13-21/h5-13,17,19H,14-16H2,1-4H3,(H,24,27)/t19-/m1/s1
InChIKeyBWOIQFGMBVUSFQ-LJQANCHMSA-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

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Related Compounds

2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 132707599
(2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100638974
(2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100655725
(2R)-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517297
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528390
N-butan-2-yl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132714282
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100532977
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100652449
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100683880
2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195792
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195795
2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132714243

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide (CID 100647089) is (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide is Cc1cccc(CSCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)c1.
What is the InChIKey of (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is BWOIQFGMBVUSFQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-17(2)24-23(27)19(4)25(14-20-10-6-5-7-11-20)22(26)16-28-15-21-12-8-9-18(3)13-21/h5-13,17,19H,14-16H2,1-4H3,(H,24,27)/t19-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[benzyl-[2-[(3-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 (2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100647089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).