4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid

C20H22ClNO3 — CID 120547125

IUPAC4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid
SMILESCC(C(=O)NC(CCC(=O)O)Cc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClNO3/c1-14(16-8-5-9-17(21)13-16)20(25)22-18(10-11-19(23)24)12-15-6-3-2-4-7-15/h2-9,13-14,18H,10-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyWWGUBDDKRSKZGA-UHFFFAOYSA-N
MW359.85 g/mol
LogP4.04
Rot. Bonds8

About 4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid

4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid (PubChem CID 120547125) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid
PubChem CID120547125
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid
SMILESCC(C(=O)NC(CCC(=O)O)Cc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClNO3/c1-14(16-8-5-9-17(21)13-16)20(25)22-18(10-11-19(23)24)12-15-6-3-2-4-7-15/h2-9,13-14,18H,10-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyWWGUBDDKRSKZGA-UHFFFAOYSA-N
XLogP4.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027344
4-[2-(4-methoxyphenyl)propanoylamino]-5-phenylpentanoic acid
CID 120546722
4-[(3-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511853
(2S)-2-[2-(3-chlorophenyl)propanoylamino]propanoic acid
CID 119943058
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[3-(3-fluorophenyl)butanoylamino]-5-phenylpentanoic acid
CID 120547220
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122075451
4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid
CID 122011972
4-[[(2S)-2-phenylpropanoyl]amino]pentanoic acid
CID 120689373
(4S)-4-(3-chlorophenyl)-4-phenylbutanoic acid
CID 129383494
4-[2-(2-methylpyrazol-3-yl)propanoylamino]-5-phenylpentanoic acid
CID 122111365

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid (CID 120547125) is 4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid is CC(C(=O)NC(CCC(=O)O)Cc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid?
The InChIKey is WWGUBDDKRSKZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-14(16-8-5-9-17(21)13-16)20(25)22-18(10-11-19(23)24)12-15-6-3-2-4-7-15/h2-9,13-14,18H,10-12H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid?
4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid has a molecular weight of 359.85 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 120547125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).