(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide

C23H29ClN2O2 — CID 100567090

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C23H29ClN2O2/c1-5-17(3)25-23(28)18(4)26(15-19-9-11-21(24)12-10-19)22(27)14-20-8-6-7-16(2)13-20/h6-13,17-18H,5,14-15H2,1-4H3,(H,25,28)/t17-,18-/m0/s1
InChIKeyKLIDKIUIXFYJDT-ROUUACIJSA-N
MW400.95 g/mol
LogP4.52
Rot. Bonds8

About (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide (PubChem CID 100567090) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
PubChem CID100567090
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C23H29ClN2O2/c1-5-17(3)25-23(28)18(4)26(15-19-9-11-21(24)12-10-19)22(27)14-20-8-6-7-16(2)13-20/h6-13,17-18H,5,14-15H2,1-4H3,(H,25,28)/t17-,18-/m0/s1
InChIKeyKLIDKIUIXFYJDT-ROUUACIJSA-N
XLogP4.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132705654
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 100566840
2-[benzyl-[2-(3-methylphenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 132701697
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100563912
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100563938
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100520058
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]propanamide
CID 100558894
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540743
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540923
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540949
2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132705644
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100532408

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide (CID 100567090) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(C)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide?
The InChIKey is KLIDKIUIXFYJDT-ROUUACIJSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-5-17(3)25-23(28)18(4)26(15-19-9-11-21(24)12-10-19)22(27)14-20-8-6-7-16(2)13-20/h6-13,17-18H,5,14-15H2,1-4H3,(H,25,28)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide has a molecular weight of 400.95 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide is sourced from PubChem (CID 100567090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).