(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide

C22H26Cl2N2O3 — CID 100583958

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1
InChIInChI=1S/C22H26Cl2N2O3/c1-4-15(2)25-22(28)16(3)26(13-17-10-11-19(23)20(24)12-17)21(27)14-29-18-8-6-5-7-9-18/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16-/m0/s1
InChIKeyWCXRPHNNVYZPTL-HOTGVXAUSA-N
MW437.37 g/mol
LogP4.70
Rot. Bonds9

About (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide (PubChem CID 100583958) has the molecular formula C22H26Cl2N2O3 and a molecular weight of 437.37 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
PubChem CID100583958
Molecular FormulaC22H26Cl2N2O3
Molecular Weight437.37 g/mol
Exact Mass436.13
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1
InChIInChI=1S/C22H26Cl2N2O3/c1-4-15(2)25-22(28)16(3)26(13-17-10-11-19(23)20(24)12-17)21(27)14-29-18-8-6-5-7-9-18/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16-/m0/s1
InChIKeyWCXRPHNNVYZPTL-HOTGVXAUSA-N
XLogP4.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 132713346
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 100584104
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
CID 100589927
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 100588959
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]propanamide
CID 100588173
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 100589006
N-butan-2-yl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133225384
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 100584145
2-[benzyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
CID 132701864
N-butan-2-yl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132945422
2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
CID 133258461
(2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100515665

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide (CID 100583958) is (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide?
The InChIKey is WCXRPHNNVYZPTL-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3/c1-4-15(2)25-22(28)16(3)26(13-17-10-11-19(23)20(24)12-17)21(27)14-29-18-8-6-5-7-9-18/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide has a molecular weight of 437.37 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide is sourced from PubChem (CID 100583958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).