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

C23H29ClN2O3 — CID 100605110

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O3/c1-5-16(2)25-23(28)17(3)26(15-19-7-6-8-21(13-19)29-4)22(27)14-18-9-11-20(24)12-10-18/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,28)/t16-,17+/m1/s1
InChIKeyRGNHEMNHGWGDEJ-SJORKVTESA-N
MW416.95 g/mol
LogP4.22
Rot. Bonds9

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100605110) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID100605110
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O3/c1-5-16(2)25-23(28)17(3)26(15-19-7-6-8-21(13-19)29-4)22(27)14-18-9-11-20(24)12-10-18/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,28)/t16-,17+/m1/s1
InChIKeyRGNHEMNHGWGDEJ-SJORKVTESA-N
XLogP4.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100609028
2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132661956
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600476
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600497
(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600619
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624357
2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132708466
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100520058
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]propanamide
CID 100558894
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100538978
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 100566840
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 100589574

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 100605110) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is RGNHEMNHGWGDEJ-SJORKVTESA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-5-16(2)25-23(28)17(3)26(15-19-7-6-8-21(13-19)29-4)22(27)14-18-9-11-20(24)12-10-18/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,28)/t16-,17+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 416.95 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100605110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).