(2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide

C22H27BrN2O2S — CID 100725152

IUPAC(2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccccc1
InChIInChI=1S/C22H27BrN2O2S/c1-16(2)13-24-22(27)17(3)25(14-18-8-7-9-19(23)12-18)21(26)15-28-20-10-5-4-6-11-20/h4-12,16-17H,13-15H2,1-3H3,(H,24,27)/t17-/m0/s1
InChIKeyNKIHVGPFAVELGL-KRWDZBQOSA-N
MW463.44 g/mol
LogP4.73
Rot. Bonds9

About (2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide (PubChem CID 100725152) has the molecular formula C22H27BrN2O2S and a molecular weight of 463.44 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide
PubChem CID100725152
Molecular FormulaC22H27BrN2O2S
Molecular Weight463.44 g/mol
Exact Mass462.10
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccccc1
InChIInChI=1S/C22H27BrN2O2S/c1-16(2)13-24-22(27)17(3)25(14-18-8-7-9-19(23)12-18)21(26)15-28-20-10-5-4-6-11-20/h4-12,16-17H,13-15H2,1-3H3,(H,24,27)/t17-/m0/s1
InChIKeyNKIHVGPFAVELGL-KRWDZBQOSA-N
XLogP4.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725178
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172898
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-(2-methylpropyl)propanamide
CID 133211272
(2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide
CID 100730978
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100730996
(2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725277
N-ethyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide
CID 132655662
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide
CID 100565407
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725307
(2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745912
(2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide
CID 100565597
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211577

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide (CID 100725152) is (2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccccc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide?
The InChIKey is NKIHVGPFAVELGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27BrN2O2S/c1-16(2)13-24-22(27)17(3)25(14-18-8-7-9-19(23)12-18)21(26)15-28-20-10-5-4-6-11-20/h4-12,16-17H,13-15H2,1-3H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide has a molecular weight of 463.44 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100725152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).