(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

C22H27ClN2O2 — CID 100520058

IUPAC(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O2/c1-4-16(2)24-22(27)17(3)25(15-19-8-6-5-7-9-19)21(26)14-18-10-12-20(23)13-11-18/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,27)/t16-,17-/m0/s1
InChIKeyNBUYNQBYCQVAKI-IRXDYDNUSA-N
MW386.92 g/mol
LogP4.21
Rot. Bonds8

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

(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100520058) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID100520058
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O2/c1-4-16(2)24-22(27)17(3)25(15-19-8-6-5-7-9-19)21(26)14-18-10-12-20(23)13-11-18/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,27)/t16-,17-/m0/s1
InChIKeyNBUYNQBYCQVAKI-IRXDYDNUSA-N
XLogP4.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]propanamide
CID 100558894
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 100566840
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647914
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572113
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 100566814
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100647928
N-butan-2-yl-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 132709223
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100698696
(2R)-2-[benzyl-[2-(4-methylphenyl)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100521800
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
CID 100567090
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]propanamide
CID 100566703
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100563912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100520058) is (2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is NBUYNQBYCQVAKI-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-4-16(2)24-22(27)17(3)25(15-19-8-6-5-7-9-19)21(26)14-18-10-12-20(23)13-11-18/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,27)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 386.92 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100520058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).