4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid

C17H23NO3 — CID 77064543

IUPAC4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid
SMILESCC(C)(CCNC(=O)C=Cc1ccccc1)CCC(=O)O
InChIInChI=1S/C17H23NO3/c1-17(2,11-10-16(20)21)12-13-18-15(19)9-8-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyURKYXUCSZGHIFD-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.10
Rot. Bonds8

About 4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid

4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid (PubChem CID 77064543) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid
PubChem CID77064543
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid
SMILESCC(C)(CCNC(=O)C=Cc1ccccc1)CCC(=O)O
InChIInChI=1S/C17H23NO3/c1-17(2,11-10-16(20)21)12-13-18-15(19)9-8-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyURKYXUCSZGHIFD-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085
N-[3-(2-methylbut-3-en-2-ylamino)propyl]-3-phenylprop-2-enamide
CID 87903078
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
N-hydroxy-6-[[(Z)-3-phenylprop-2-enoyl]amino]hexanamide
CID 87214827
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
(E)-N-(2-aminopropyl)-3-phenylprop-2-enamide
CID 63733129
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
CID 108573771
(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 107833894

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid (CID 77064543) is 4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid is CC(C)(CCNC(=O)C=Cc1ccccc1)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid?
The InChIKey is URKYXUCSZGHIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,11-10-16(20)21)12-13-18-15(19)9-8-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid?
4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(3-phenylprop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 77064543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).