(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide

C22H28N2O2S — CID 100727213

IUPAC(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSc1ccccc1
InChIInChI=1S/C22H28N2O2S/c1-4-20(22(26)23-17(2)3)24(15-18-11-7-5-8-12-18)21(25)16-27-19-13-9-6-10-14-19/h5-14,17,20H,4,15-16H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeySWBUWXGXBSWZPV-FQEVSTJZSA-N
MW384.55 g/mol
LogP4.11
Rot. Bonds9

About (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide

(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide (PubChem CID 100727213) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide
PubChem CID100727213
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSc1ccccc1
InChIInChI=1S/C22H28N2O2S/c1-4-20(22(26)23-17(2)3)24(15-18-11-7-5-8-12-18)21(25)16-27-19-13-9-6-10-14-19/h5-14,17,20H,4,15-16H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeySWBUWXGXBSWZPV-FQEVSTJZSA-N
XLogP4.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide
CID 132665991
2-[benzyl(propanoyl)amino]-N-propan-2-ylbutanamide
CID 132649938
(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide
CID 100522229
2-[benzyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132669802
(2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide
CID 100663170
2-[benzyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132676934
2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192341
2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-propan-2-ylbutanamide
CID 132654865
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132676936
(2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
CID 100522257
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]butanamide
CID 100698809
2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-methyl-3-phenylpropanamide
CID 132947663

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide (CID 100727213) is (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide is CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSc1ccccc1.
What is the InChIKey of (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide?
The InChIKey is SWBUWXGXBSWZPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-4-20(22(26)23-17(2)3)24(15-18-11-7-5-8-12-18)21(25)16-27-19-13-9-6-10-14-19/h5-14,17,20H,4,15-16H2,1-3H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide?
(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 384.55 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100727213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).