2-aminoethyl 4-imino-2-methylpent-2-enoate

C8H14N2O2 — CID 91159331

IUPAC2-aminoethyl 4-imino-2-methylpent-2-enoate
SMILES[H]/N=C(\C)C=C(C)C(=O)OCCN
InChIInChI=1S/C8H14N2O2/c1-6(5-7(2)10)8(11)12-4-3-9/h5,10H,3-4,9H2,1-2H3/b6-5?,10-7+
InChIKeyOLSFHGATGLHEBI-JDVLXEGBSA-N
MW170.21 g/mol
LogP0.47
Rot. Bonds4

About 2-aminoethyl 4-imino-2-methylpent-2-enoate

2-aminoethyl 4-imino-2-methylpent-2-enoate (PubChem CID 91159331) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-aminoethyl 4-imino-2-methylpent-2-enoate.

Molecular Properties

Compound Name2-aminoethyl 4-imino-2-methylpent-2-enoate
PubChem CID91159331
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-aminoethyl 4-imino-2-methylpent-2-enoate
SMILES[H]/N=C(\C)C=C(C)C(=O)OCCN
InChIInChI=1S/C8H14N2O2/c1-6(5-7(2)10)8(11)12-4-3-9/h5,10H,3-4,9H2,1-2H3/b6-5?,10-7+
InChIKeyOLSFHGATGLHEBI-JDVLXEGBSA-N
XLogP0.47
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Aminoethyl 2-ethylbut-2-enoate
CID 53812637
2-Aminoethyl 6-amino-2-methylhex-2-enoate
CID 56982394
2-Aminoethyl 2,4,4-trimethylpent-2-enoate
CID 57015110
2-Aminoethyl 4-amino-2-methylhexa-2,5-dienoate
CID 57176038
2-Aminoethyl 2-methylhex-2-enoate
CID 57235618
Ethyl 5-amino-2-methylpent-2-enoate
CID 72965126
Methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate
CID 90984314
2-Aminoethyl 2-methylpent-2-enoate
CID 91184807
2-Aminoethyl 5-amino-2-methylhex-2-enoate
CID 91328863
butane;ethyl (E)-4-imino-2-methylpent-2-enoate
CID 145436304
2-Aminoethyl 2-methylhexa-2,5-dienoate
CID 173130672
2-Aminoethyl 2,4-dimethylpent-2-enoate
CID 174967056

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 4-imino-2-methylpent-2-enoate?
The IUPAC name of 2-aminoethyl 4-imino-2-methylpent-2-enoate (CID 91159331) is 2-aminoethyl 4-imino-2-methylpent-2-enoate.
What is the SMILES notation for 2-aminoethyl 4-imino-2-methylpent-2-enoate?
The canonical SMILES for 2-aminoethyl 4-imino-2-methylpent-2-enoate is [H]/N=C(\C)C=C(C)C(=O)OCCN.
What is the InChIKey of 2-aminoethyl 4-imino-2-methylpent-2-enoate?
The InChIKey is OLSFHGATGLHEBI-JDVLXEGBSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-6(5-7(2)10)8(11)12-4-3-9/h5,10H,3-4,9H2,1-2H3/b6-5?,10-7+.
What are the key properties of 2-aminoethyl 4-imino-2-methylpent-2-enoate?
2-aminoethyl 4-imino-2-methylpent-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 4-imino-2-methylpent-2-enoate is sourced from PubChem (CID 91159331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).