(2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

C30H34ClNO5 — CID 11179992

IUPAC(2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(C(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C30H34ClNO5/c1-4-36-28(30(34)35)17-22-9-15-27(16-10-22)37-20-29(33)32(19-24-7-13-26(31)14-8-24)18-23-5-11-25(12-6-23)21(2)3/h5-16,21,28H,4,17-20H2,1-3H3,(H,34,35)/t28-/m0/s1
InChIKeyGHXXTYYXQZWSIL-NDEPHWFRSA-N
MW524.06 g/mol
LogP6.10
Rot. Bonds13

About (2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 11179992) has the molecular formula C30H34ClNO5 and a molecular weight of 524.06 g/mol. Its IUPAC name is (2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID11179992
Molecular FormulaC30H34ClNO5
Molecular Weight524.06 g/mol
Exact Mass523.21
IUPAC Name(2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(C(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C30H34ClNO5/c1-4-36-28(30(34)35)17-22-9-15-27(16-10-22)37-20-29(33)32(19-24-7-13-26(31)14-8-24)18-23-5-11-25(12-6-23)21(2)3/h5-16,21,28H,4,17-20H2,1-3H3,(H,34,35)/t28-/m0/s1
InChIKeyGHXXTYYXQZWSIL-NDEPHWFRSA-N
XLogP6.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid with MolForge

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Related Compounds

(2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11363054
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
(2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 68856560
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11187872
3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230589
N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 42387343
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100639441
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100575678
2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylbutanamide
CID 132665371
(2R)-2-butoxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531315

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (CID 11179992) is (2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(C(C)C)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is GHXXTYYXQZWSIL-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34ClNO5/c1-4-36-28(30(34)35)17-22-9-15-27(16-10-22)37-20-29(33)32(19-24-7-13-26(31)14-8-24)18-23-5-11-25(12-6-23)21(2)3/h5-16,21,28H,4,17-20H2,1-3H3,(H,34,35)/t28-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 524.06 g/mol, XLogP of 6.10, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 11179992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).