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

C24H31ClN2O3 — CID 100566623

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C
InChIInChI=1S/C24H31ClN2O3/c1-6-17(3)26-24(29)19(5)27(14-20-10-12-21(25)13-11-20)23(28)15-30-22-9-7-8-16(2)18(22)4/h7-13,17,19H,6,14-15H2,1-5H3,(H,26,29)/t17-,19-/m0/s1
InChIKeyKIOXUTVZUNDSQO-HKUYNNGSSA-N
MW430.98 g/mol
LogP4.67
Rot. Bonds9

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

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide (PubChem CID 100566623) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide
PubChem CID100566623
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C
InChIInChI=1S/C24H31ClN2O3/c1-6-17(3)26-24(29)19(5)27(14-20-10-12-21(25)13-11-20)23(28)15-30-22-9-7-8-16(2)18(22)4/h7-13,17,19H,6,14-15H2,1-5H3,(H,26,29)/t17-,19-/m0/s1
InChIKeyKIOXUTVZUNDSQO-HKUYNNGSSA-N
XLogP4.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 100558855
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 132712223
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]propanamide
CID 100564519
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100608745
(2R)-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100690759
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 100566420
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564101
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
CID 100734700
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
CID 132724822
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]propanamide
CID 100563532
(2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100515665
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564040

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide (CID 100566623) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1C.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide?
The InChIKey is KIOXUTVZUNDSQO-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-6-17(3)26-24(29)19(5)27(14-20-10-12-21(25)13-11-20)23(28)15-30-22-9-7-8-16(2)18(22)4/h7-13,17,19H,6,14-15H2,1-5H3,(H,26,29)/t17-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide has a molecular weight of 430.98 g/mol, XLogP of 4.67, 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-[(4-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 100566623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).