3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid

C20H29NO3 — CID 142774973

IUPAC3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid
SMILESO=C(O)C(=O)C(CCc1ccccc1)NCCCC1CCCCC1
InChIInChI=1S/C20H29NO3/c22-19(20(23)24)18(14-13-17-10-5-2-6-11-17)21-15-7-12-16-8-3-1-4-9-16/h2,5-6,10-11,16,18,21H,1,3-4,7-9,12-15H2,(H,23,24)
InChIKeyBKYVGAUBJTYMFW-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.59
Rot. Bonds10

About 3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid

3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid (PubChem CID 142774973) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid
PubChem CID142774973
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid
SMILESO=C(O)C(=O)C(CCc1ccccc1)NCCCC1CCCCC1
InChIInChI=1S/C20H29NO3/c22-19(20(23)24)18(14-13-17-10-5-2-6-11-17)21-15-7-12-16-8-3-1-4-9-16/h2,5-6,10-11,16,18,21H,1,3-4,7-9,12-15H2,(H,23,24)
InChIKeyBKYVGAUBJTYMFW-UHFFFAOYSA-N
XLogP3.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid?
The IUPAC name of 3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid (CID 142774973) is 3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid.
What is the SMILES notation for 3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid?
The canonical SMILES for 3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid is O=C(O)C(=O)C(CCc1ccccc1)NCCCC1CCCCC1.
What is the InChIKey of 3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid?
The InChIKey is BKYVGAUBJTYMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c22-19(20(23)24)18(14-13-17-10-5-2-6-11-17)21-15-7-12-16-8-3-1-4-9-16/h2,5-6,10-11,16,18,21H,1,3-4,7-9,12-15H2,(H,23,24).
What are the key properties of 3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid?
3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid has a molecular weight of 331.46 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 142774973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).