4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid

C10H19NO2 — CID 77075954

IUPAC4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid
SMILESCCN(CC=C(C)C(=O)O)C(C)C
InChIInChI=1S/C10H19NO2/c1-5-11(8(2)3)7-6-9(4)10(12)13/h6,8H,5,7H2,1-4H3,(H,12,13)
InChIKeyPVKPJZXZXMMCKF-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.75
Rot. Bonds5

About 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid

4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid (PubChem CID 77075954) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid
PubChem CID77075954
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid
SMILESCCN(CC=C(C)C(=O)O)C(C)C
InChIInChI=1S/C10H19NO2/c1-5-11(8(2)3)7-6-9(4)10(12)13/h6,8H,5,7H2,1-4H3,(H,12,13)
InChIKeyPVKPJZXZXMMCKF-UHFFFAOYSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate
CID 77075953
4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid
CID 77075837
4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid
CID 77074741
4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid
CID 77074745
2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid
CID 77074395
(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid
CID 77076086
(Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid
CID 102994735
methyl 2-methyl-4-[propan-2-yl(propyl)amino]but-2-enoate
CID 77076189
4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid
CID 77074839
2-methyl-4-[methyl(propyl)amino]but-2-enoic acid
CID 77076306
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-methylbut-2-enoic acid
CID 79387617

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid (CID 77075954) is 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid is CCN(CC=C(C)C(=O)O)C(C)C.
What is the InChIKey of 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid?
The InChIKey is PVKPJZXZXMMCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-5-11(8(2)3)7-6-9(4)10(12)13/h6,8H,5,7H2,1-4H3,(H,12,13).
What are the key properties of 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid?
4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid has a molecular weight of 185.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77075954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).