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

C24H31ClN2O3 — CID 100556081

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)cc1
InChIInChI=1S/C24H31ClN2O3/c1-5-17(3)26-24(29)18(4)27(15-20-9-7-8-10-22(20)25)23(28)16-30-21-13-11-19(6-2)12-14-21/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,26,29)/t17-,18-/m0/s1
InChIKeyWISNYMDXSBDKQA-ROUUACIJSA-N
MW430.98 g/mol
LogP4.61
Rot. Bonds10

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

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide (PubChem CID 100556081) 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-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide
PubChem CID100556081
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)cc1
InChIInChI=1S/C24H31ClN2O3/c1-5-17(3)26-24(29)18(4)27(15-20-9-7-8-10-22(20)25)23(28)16-30-21-13-11-19(6-2)12-14-21/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,26,29)/t17-,18-/m0/s1
InChIKeyWISNYMDXSBDKQA-ROUUACIJSA-N
XLogP4.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide
CID 132711719
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100550069
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide
CID 100557941
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide
CID 100596896
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100555943
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100530026
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100557954
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]propanamide
CID 100557876
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]propanamide
CID 132708514
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]propanamide
CID 132708513
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100575930
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100688005

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide (CID 100556081) is (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide is CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide?
The InChIKey is WISNYMDXSBDKQA-ROUUACIJSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-5-17(3)26-24(29)18(4)27(15-20-9-7-8-10-22(20)25)23(28)16-30-21-13-11-19(6-2)12-14-21/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,26,29)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide has a molecular weight of 430.98 g/mol, XLogP of 4.61, 10 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-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 100556081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).