3-{[(4-Chlorophenyl)carbonyl]amino}-3-[4-(propan-2-yloxy)phenyl]propanoic acid

C19H20ClNO4 — CID 3927464

IUPAC3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)OC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC=C(C=C2)Cl
InChIInChI=1S/C19H20ClNO4/c1-12(2)25-16-9-5-13(6-10-16)17(11-18(22)23)21-19(24)14-3-7-15(20)8-4-14/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyDVDKPAYTTCEFAU-UHFFFAOYSA-N
MW361.80 g/mol
LogP3.60
Rot. Bonds7

About 3-{[(4-Chlorophenyl)carbonyl]amino}-3-[4-(propan-2-yloxy)phenyl]propanoic acid

3-{[(4-Chlorophenyl)carbonyl]amino}-3-[4-(propan-2-yloxy)phenyl]propanoic acid (PubChem CID 3927464) has the molecular formula C19H20ClNO4 and a molecular weight of 361.80 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-{[(4-Chlorophenyl)carbonyl]amino}-3-[4-(propan-2-yloxy)phenyl]propanoic acid
PubChem CID3927464
Molecular FormulaC19H20ClNO4
Molecular Weight361.80 g/mol
Exact Mass361.11
IUPAC Name3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)OC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC=C(C=C2)Cl
InChIInChI=1S/C19H20ClNO4/c1-12(2)25-16-9-5-13(6-10-16)17(11-18(22)23)21-19(24)14-3-7-15(20)8-4-14/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyDVDKPAYTTCEFAU-UHFFFAOYSA-N
XLogP3.60
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity441

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Bezafibrate
CID 39042
(2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid
CID 90896292
3-[4-[(4-Chlorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016744
3-[4-[(3-Chlorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23017484
3-[2-({[1-(4-Chlorophenyl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017561
3-[2-({[1-(3-Chlorophenyl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017771
3-[4-[(3-Chlorophenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoicacid
CID 46887058
3-(4-Ethoxyphenyl)-3-[(phenoxyacetyl)amino]propanoic acid
CID 3237068
4-Methoxy-beta-[(2-phenylacetyl)amino]benzenepropanoic acid
CID 3237759
beta-[(Cyclohexylcarbonyl)amino]-4-methoxybenzenepropanoic acid
CID 3239143
4-chloro-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 2093192
(S)-3-(4-Allylcarbamoyloxy-phenyl)-2-(2-chloro-benzoylamino)-propionic acid
CID 9801270

Frequently Asked Questions

What is the IUPAC name of 3-{[(4-Chlorophenyl)carbonyl]amino}-3-[4-(propan-2-yloxy)phenyl]propanoic acid?
The IUPAC name of 3-{[(4-Chlorophenyl)carbonyl]amino}-3-[4-(propan-2-yloxy)phenyl]propanoic acid (CID 3927464) is 3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 3-{[(4-Chlorophenyl)carbonyl]amino}-3-[4-(propan-2-yloxy)phenyl]propanoic acid?
The canonical SMILES for 3-{[(4-Chlorophenyl)carbonyl]amino}-3-[4-(propan-2-yloxy)phenyl]propanoic acid is CC(C)OC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC=C(C=C2)Cl.
What is the InChIKey of 3-{[(4-Chlorophenyl)carbonyl]amino}-3-[4-(propan-2-yloxy)phenyl]propanoic acid?
The InChIKey is DVDKPAYTTCEFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-12(2)25-16-9-5-13(6-10-16)17(11-18(22)23)21-19(24)14-3-7-15(20)8-4-14/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 3-{[(4-Chlorophenyl)carbonyl]amino}-3-[4-(propan-2-yloxy)phenyl]propanoic acid?
3-{[(4-Chlorophenyl)carbonyl]amino}-3-[4-(propan-2-yloxy)phenyl]propanoic acid has a molecular weight of 361.80 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-{[(4-Chlorophenyl)carbonyl]amino}-3-[4-(propan-2-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 3927464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).