(2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid

C22H24ClNO5 — CID 68749792

IUPAC(2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
SMILESC[C@@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C22H24ClNO5/c1-14(22(28)29)11-19(24-20(25)9-10-21(26)27)12-15-5-7-16(8-6-15)17-3-2-4-18(23)13-17/h2-8,13-14,19H,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t14-,19-/m0/s1
InChIKeyOFCQCSHBABYJSE-LIRRHRJNSA-N
MW417.89 g/mol
LogP4.01
Rot. Bonds10

About (2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid

(2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid (PubChem CID 68749792) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is (2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
PubChem CID68749792
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name(2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
SMILESC[C@@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C22H24ClNO5/c1-14(22(28)29)11-19(24-20(25)9-10-21(26)27)12-15-5-7-16(8-6-15)17-3-2-4-18(23)13-17/h2-8,13-14,19H,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t14-,19-/m0/s1
InChIKeyOFCQCSHBABYJSE-LIRRHRJNSA-N
XLogP4.01
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid?
The IUPAC name of (2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid (CID 68749792) is (2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid.
What is the SMILES notation for (2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid?
The canonical SMILES for (2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid is C[C@@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)CCC(=O)O)C(=O)O.
What is the InChIKey of (2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid?
The InChIKey is OFCQCSHBABYJSE-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-14(22(28)29)11-19(24-20(25)9-10-21(26)27)12-15-5-7-16(8-6-15)17-3-2-4-18(23)13-17/h2-8,13-14,19H,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t14-,19-/m0/s1.
What are the key properties of (2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid?
(2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid has a molecular weight of 417.89 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 68749792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).