4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid

C11H18N2O3 — CID 103265508

IUPAC4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCCNC(=O)C1CC1
InChIInChI=1S/C11H18N2O3/c1-8(6-10(14)15)7-12-4-5-13-11(16)9-2-3-9/h6,9,12H,2-5,7H2,1H3,(H,13,16)(H,14,15)
InChIKeyMGCCYFYLELFJBA-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.13
Rot. Bonds7

About 4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid

4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid (PubChem CID 103265508) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid
PubChem CID103265508
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCCNC(=O)C1CC1
InChIInChI=1S/C11H18N2O3/c1-8(6-10(14)15)7-12-4-5-13-11(16)9-2-3-9/h6,9,12H,2-5,7H2,1H3,(H,13,16)(H,14,15)
InChIKeyMGCCYFYLELFJBA-UHFFFAOYSA-N
XLogP0.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[2-(2-chloroprop-2-enylamino)ethyl]cyclopropanecarboxamide
CID 115574760
4-methyl-N-[2-(propylamino)ethyl]cyclohexane-1-carboxamide
CID 115563516
N-[2-[[2-(butan-2-ylamino)-2-oxoethyl]amino]ethyl]cyclopropanecarboxamide
CID 113219499
N-[2-(methylcarbamoylamino)ethyl]cyclopropanecarboxamide
CID 115575200
N-[2-(propylamino)ethyl]cyclobutanecarboxamide
CID 62658991
N-[2-[[(E)-but-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 115569712
3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid
CID 77005834
N-[2-[[(2S)-2-methylbutyl]amino]ethyl]cyclopropanecarboxamide
CID 97095660
4-[(3-hydroxycyclohexyl)methylamino]-3-methylbut-2-enoic acid
CID 106137059
4-(2-oxoethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 174774868
methyl (E)-3-[2-(cyclopropanecarbonylamino)ethylamino]prop-2-enoate
CID 103265522
N-[2-(6-hydroxyhexylamino)ethyl]cyclopropanecarboxamide
CID 103738634

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid (CID 103265508) is 4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNCCNC(=O)C1CC1.
What is the InChIKey of 4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid?
The InChIKey is MGCCYFYLELFJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(6-10(14)15)7-12-4-5-13-11(16)9-2-3-9/h6,9,12H,2-5,7H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid?
4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103265508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).