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

C22H27ClN2O3 — CID 100515665

IUPAC(2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O3/c1-4-16(2)24-22(27)17(3)25(14-18-8-6-5-7-9-18)21(26)15-28-20-12-10-19(23)11-13-20/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,27)/t16-,17-/m0/s1
InChIKeyQKNSALSYYZPJOO-IRXDYDNUSA-N
MW402.92 g/mol
LogP4.05
Rot. Bonds9

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

(2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100515665) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID100515665
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name(2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O3/c1-4-16(2)24-22(27)17(3)25(14-18-8-6-5-7-9-18)21(26)15-28-20-12-10-19(23)11-13-20/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,27)/t16-,17-/m0/s1
InChIKeyQKNSALSYYZPJOO-IRXDYDNUSA-N
XLogP4.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
CID 132701864
(2R)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100640525
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 100564610
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 100558794
2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133174517
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100563964
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 100625126
N-butan-2-yl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133225384
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100550069
(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100521089
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 100566420
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]propanamide
CID 100563532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100515665) is (2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is QKNSALSYYZPJOO-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-4-16(2)24-22(27)17(3)25(14-18-8-6-5-7-9-18)21(26)15-28-20-12-10-19(23)11-13-20/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-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 402.92 g/mol, XLogP of 4.05, 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-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100515665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).