(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide

C23H29ClN2O2S — CID 100550406

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O2S/c1-5-17(3)25-23(28)18(4)26(14-19-8-6-7-9-21(19)24)22(27)15-29-20-12-10-16(2)11-13-20/h6-13,17-18H,5,14-15H2,1-4H3,(H,25,28)/t17-,18-/m1/s1
InChIKeyRSCOXUZDQHSMMS-QZTJIDSGSA-N
MW433.02 g/mol
LogP5.07
Rot. Bonds9

About (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide (PubChem CID 100550406) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
PubChem CID100550406
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O2S/c1-5-17(3)25-23(28)18(4)26(14-19-8-6-7-9-21(19)24)22(27)15-29-20-12-10-16(2)11-13-20/h6-13,17-18H,5,14-15H2,1-4H3,(H,25,28)/t17-,18-/m1/s1
InChIKeyRSCOXUZDQHSMMS-QZTJIDSGSA-N
XLogP5.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.02
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide
CID 100670247
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide
CID 100591421
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100554862
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide
CID 100557941
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 100532826
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 100735547
(2R)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100524709
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100563936
(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 100654360
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100550490
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
CID 100558998
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132665972

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide (CID 100550406) is (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide?
The InChIKey is RSCOXUZDQHSMMS-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/c1-5-17(3)25-23(28)18(4)26(14-19-8-6-7-9-21(19)24)22(27)15-29-20-12-10-16(2)11-13-20/h6-13,17-18H,5,14-15H2,1-4H3,(H,25,28)/t17-,18-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide has a molecular weight of 433.02 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide is sourced from PubChem (CID 100550406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).