3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid

C11H19NO3 — CID 123941175

IUPAC3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid
SMILESCC=C(CC)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-5-8(6-2)9(13)12-7-11(3,4)10(14)15/h5H,6-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyKVQOIHYSBVPLMC-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.57
Rot. Bonds5

About 3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid

3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid (PubChem CID 123941175) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid
PubChem CID123941175
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid
SMILESCC=C(CC)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-5-8(6-2)9(13)12-7-11(3,4)10(14)15/h5H,6-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyKVQOIHYSBVPLMC-UHFFFAOYSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid
CID 167115978
4-(Butylamino)-2-ethyl-4-oxobut-2-enoic acid
CID 53721105
6-(Butylamino)-2-methyl-6-oxohex-2-enoic acid
CID 57261639
3-(Cyclopenta-1,3-diene-1-carbonylamino)propanoic acid
CID 59440444
4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid
CID 71767312
(E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid
CID 87198210
3-[[(E)-5-(ethylaminomethyl)-2-methylidenehept-5-enoyl]amino]propanoic acid
CID 88271676
3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid
CID 88586359
3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid
CID 88762238
(E)-3-(ethylcarbamoyl)pent-2-enoic acid
CID 89033135
3-(2-Methylbut-2-enoylamino)propanoic acid
CID 91126937
5-[3-(Dimethylamino)propylamino]-4-methyl-5-oxopent-3-enoic acid
CID 122612886

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid (CID 123941175) is 3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid is CC=C(CC)C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid?
The InChIKey is KVQOIHYSBVPLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-8(6-2)9(13)12-7-11(3,4)10(14)15/h5H,6-7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid?
3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbut-2-enoylamino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 123941175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).