4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid

C13H22N2O3 — CID 77100996

IUPAC4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CC(N)=O)C1CCCC1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-2-10(13(17)18)7-8-15(9-12(14)16)11-5-3-4-6-11/h7,11H,2-6,8-9H2,1H3,(H2,14,16)(H,17,18)
InChIKeyZJFBRPAAYIUGHB-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.14
Rot. Bonds7

About 4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid

4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid (PubChem CID 77100996) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid
PubChem CID77100996
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CC(N)=O)C1CCCC1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-2-10(13(17)18)7-8-15(9-12(14)16)11-5-3-4-6-11/h7,11H,2-6,8-9H2,1H3,(H2,14,16)(H,17,18)
InChIKeyZJFBRPAAYIUGHB-UHFFFAOYSA-N
XLogP1.14
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid
CID 77101656
methyl 4-[cyclohexyl(ethyl)amino]-2-ethylbut-2-enoate
CID 77101295
5-[(2-amino-2-oxoethyl)-cyclopentylamino]pentanoic acid
CID 54988943
4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid
CID 102863829
2-[(2-cyclohexyl-2-oxoethyl)-cyclopentylamino]acetamide
CID 104750474
2-[[(E)-but-2-enyl]-cyclopentylamino]acetic acid
CID 60835424
2-[cyclopentyl-(3-methoxy-2-oxopropyl)amino]acetamide
CID 107507302
2-[cyclohexyl(methyl)amino]acetamide
CID 22200523
2-[3-cyanopropyl(cyclopentyl)amino]acetamide
CID 55028706
methyl 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoate
CID 77100982
2-ethyl-4-(2-ethylcyclohexyl)oxybut-2-enoic acid
CID 77100571
4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid
CID 77124811

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid (CID 77100996) is 4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid is CCC(=CCN(CC(N)=O)C1CCCC1)C(=O)O.
What is the InChIKey of 4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid?
The InChIKey is ZJFBRPAAYIUGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-10(13(17)18)7-8-15(9-12(14)16)11-5-3-4-6-11/h7,11H,2-6,8-9H2,1H3,(H2,14,16)(H,17,18).
What are the key properties of 4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid?
4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77100996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).