(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide

C24H32N2O2S — CID 100516374

IUPAC(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C24H32N2O2S/c1-5-19(3)25-24(28)20(4)26(17-21-9-7-6-8-10-21)23(27)15-16-29-22-13-11-18(2)12-14-22/h6-14,19-20H,5,15-17H2,1-4H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyAVQIFHPPGBOYCE-PMACEKPBSA-N
MW412.60 g/mol
LogP4.81
Rot. Bonds10

About (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100516374) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID100516374
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC Name(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C24H32N2O2S/c1-5-19(3)25-24(28)20(4)26(17-21-9-7-6-8-10-21)23(27)15-16-29-22-13-11-18(2)12-14-22/h6-14,19-20H,5,15-17H2,1-4H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyAVQIFHPPGBOYCE-PMACEKPBSA-N
XLogP4.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516233
(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516244
(2S)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516253
(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516300
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100533308
(2R)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100524709
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 133233231
(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
CID 100561658
2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
CID 132655657
N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 133227759
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 100559319
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 100522913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100516374) is (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is AVQIFHPPGBOYCE-PMACEKPBSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-5-19(3)25-24(28)20(4)26(17-21-9-7-6-8-10-21)23(27)15-16-29-22-13-11-18(2)12-14-22/h6-14,19-20H,5,15-17H2,1-4H3,(H,25,28)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 412.60 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100516374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).