(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid

C19H20ClNO4 — CID 7045114

IUPAC(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid
SMILESCCc1ccc(OCC(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNO4/c1-2-13-3-9-16(10-4-13)25-12-18(22)21-17(11-19(23)24)14-5-7-15(20)8-6-14/h3-10,17H,2,11-12H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
InChIKeyITISSYCYPZDLSB-KRWDZBQOSA-N
MW361.83 g/mol
LogP3.61
Rot. Bonds8

About (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid

(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid (PubChem CID 7045114) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid
PubChem CID7045114
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid
SMILESCCc1ccc(OCC(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNO4/c1-2-13-3-9-16(10-4-13)25-12-18(22)21-17(11-19(23)24)14-5-7-15(20)8-6-14/h3-10,17H,2,11-12H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
InChIKeyITISSYCYPZDLSB-KRWDZBQOSA-N
XLogP3.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-N-[(1S)-1-phenylpropyl]acetamide
CID 30399638
methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate
CID 55440032
2-(4-ethylphenoxy)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94843764
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 45431827
(3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 1263720
2-(4-acetylphenoxy)-N-[1-(4-chlorophenyl)propyl]acetamide
CID 51318364
(3R)-3-(4-methylphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 9429721
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
CID 5038466
2-(4-chlorophenoxy)-N-[(1R)-2-(dimethylamino)-1-phenylethyl]acetamide
CID 8936319
(3S)-3-(4-chlorophenyl)-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 7045006
2-(4-chlorophenoxy)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 132651553

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid (CID 7045114) is (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid is CCc1ccc(OCC(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid?
The InChIKey is ITISSYCYPZDLSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-2-13-3-9-16(10-4-13)25-12-18(22)21-17(11-19(23)24)14-5-7-15(20)8-6-14/h3-10,17H,2,11-12H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid?
(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid has a molecular weight of 361.83 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 7045114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).