4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid

C22H27NO5 — CID 123239801

IUPAC4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid
SMILESCC(CC(Cc1ccc(C2=CCCC=C2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C22H27NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h3,5-10,15,19H,2,4,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyHXPGMFCGSNAUKO-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.42
Rot. Bonds10

About 4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid

4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid (PubChem CID 123239801) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid
PubChem CID123239801
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid
SMILESCC(CC(Cc1ccc(C2=CCCC=C2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C22H27NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h3,5-10,15,19H,2,4,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyHXPGMFCGSNAUKO-UHFFFAOYSA-N
XLogP3.42
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid?
The IUPAC name of 4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid (CID 123239801) is 4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid.
What is the SMILES notation for 4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid?
The canonical SMILES for 4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid is CC(CC(Cc1ccc(C2=CCCC=C2)cc1)NC(=O)CCC(=O)O)C(=O)O.
What is the InChIKey of 4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid?
The InChIKey is HXPGMFCGSNAUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h3,5-10,15,19H,2,4,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid?
4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid has a molecular weight of 385.46 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid is sourced from PubChem (CID 123239801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).