4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C14H23NO3 — CID 114136263

IUPAC4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCCC1CCCC1
InChIInChI=1S/C14H23NO3/c1-10(11(2)14(17)18)13(16)15-9-5-8-12-6-3-4-7-12/h12H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVOLNQYOTIUNGRP-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.49
Rot. Bonds6

About 4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 114136263) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID114136263
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCCC1CCCC1
InChIInChI=1S/C14H23NO3/c1-10(11(2)14(17)18)13(16)15-9-5-8-12-6-3-4-7-12/h12H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVOLNQYOTIUNGRP-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991351
3-cyclohexylpropylcarbamic acid
CID 54479876
N-(2-cyclohexylethyl)-2-methylprop-2-enamide
CID 23044860
(2S)-2-amino-N-(3-cyclopentylpropyl)propanamide
CID 103795255
4-(3-cyclodecylpropylamino)-4-oxobutanoic acid
CID 146506489
2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106005369
1-acetamido-3-(4-cyclohexylbutyl)thiourea
CID 73346501
6-(3-cyclopentylpropylcarbamoylamino)-4-methylhexanoic acid
CID 106005327
3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid
CID 114136378
1-(3-cyclopentylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 106005313
2-(3-cyclopentylpropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
CID 106003676
(2S)-2-amino-N-(3-cyclopentylpropyl)butanamide
CID 103795274

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 114136263) is 4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCCCC1CCCC1.
What is the InChIKey of 4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is VOLNQYOTIUNGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(11(2)14(17)18)13(16)15-9-5-8-12-6-3-4-7-12/h12H,3-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 114136263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).