2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid

C15H25NO3 — CID 165476044

IUPAC2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid
SMILESCC(C)(C)C(=O)NCC(CC1CC=CCC1)C(=O)O
InChIInChI=1S/C15H25NO3/c1-15(2,3)14(19)16-10-12(13(17)18)9-11-7-5-4-6-8-11/h4-5,11-12H,6-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyOKILVHPFGBAIMG-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.60
Rot. Bonds5

About 2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid

2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid (PubChem CID 165476044) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid
PubChem CID165476044
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid
SMILESCC(C)(C)C(=O)NCC(CC1CC=CCC1)C(=O)O
InChIInChI=1S/C15H25NO3/c1-15(2,3)14(19)16-10-12(13(17)18)9-11-7-5-4-6-8-11/h4-5,11-12H,6-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyOKILVHPFGBAIMG-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid
CID 165477792
2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473759
2-[[(1S)-cyclohex-3-en-1-yl]methylamino]-N,N,2-trimethylpropanamide
CID 97240049
3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoic acid
CID 66166212
2-(cyclohex-3-en-1-ylmethylamino)propanoic acid
CID 61499571
6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid
CID 67790636
N-(cyclohex-3-en-1-ylmethyl)-2,2,2-trifluoroacetamide
CID 54046672
N-(cyclohex-3-en-1-ylmethyl)-2,2-difluoroacetamide
CID 103515679
3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 154872471
3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65263860
2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid
CID 114994714
2-(cyclohex-3-en-1-ylmethylamino)pentanoic acid
CID 83041207

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid?
The IUPAC name of 2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid (CID 165476044) is 2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid.
What is the SMILES notation for 2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid?
The canonical SMILES for 2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid is CC(C)(C)C(=O)NCC(CC1CC=CCC1)C(=O)O.
What is the InChIKey of 2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid?
The InChIKey is OKILVHPFGBAIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-15(2,3)14(19)16-10-12(13(17)18)9-11-7-5-4-6-8-11/h4-5,11-12H,6-10H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid?
2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid is sourced from PubChem (CID 165476044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).