2-[methyl(pent-4-enoyl)amino]acetic acid

C8H13NO3 — CID 62684150

IUPAC2-[methyl(pent-4-enoyl)amino]acetic acid
SMILESC=CCCC(=O)N(C)CC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-5-7(10)9(2)6-8(11)12/h3H,1,4-6H2,2H3,(H,11,12)
InChIKeyXMPWNLJBRLOMDU-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.50
Rot. Bonds5

About 2-[methyl(pent-4-enoyl)amino]acetic acid

2-[methyl(pent-4-enoyl)amino]acetic acid (PubChem CID 62684150) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-[methyl(pent-4-enoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl(pent-4-enoyl)amino]acetic acid
PubChem CID62684150
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-[methyl(pent-4-enoyl)amino]acetic acid
SMILESC=CCCC(=O)N(C)CC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-5-7(10)9(2)6-8(11)12/h3H,1,4-6H2,2H3,(H,11,12)
InChIKeyXMPWNLJBRLOMDU-UHFFFAOYSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-N-methylpent-4-enamide
CID 23337149
Glycine, N-(1-oxo-4-pentenyl)-
CID 45082235
2-[But-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258046
2-[Pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79260507
4,5-Octadienoylglycine
CID 131802975
2-[Methyl(undec-10-enoyl)amino]acetic acid
CID 10244091
2-[Carboxymethyl(hept-6-enoyl)amino]acetic acid
CID 18764841
2-[Carboxymethyl(hex-5-enoyl)amino]acetic acid
CID 18764843
2-[Bis(pent-4-en-2-yl)amino]-2-oxoacetic acid
CID 22766257
2-(3-Ethenyl-2-oxopyrrolidin-1-yl)acetic acid
CID 23068926
3-[Pent-4-enoyl(propyl)amino]propanoic acid
CID 57874054
2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid
CID 59067353

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pent-4-enoyl)amino]acetic acid?
The IUPAC name of 2-[methyl(pent-4-enoyl)amino]acetic acid (CID 62684150) is 2-[methyl(pent-4-enoyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl(pent-4-enoyl)amino]acetic acid?
The canonical SMILES for 2-[methyl(pent-4-enoyl)amino]acetic acid is C=CCCC(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[methyl(pent-4-enoyl)amino]acetic acid?
The InChIKey is XMPWNLJBRLOMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-5-7(10)9(2)6-8(11)12/h3H,1,4-6H2,2H3,(H,11,12).
What are the key properties of 2-[methyl(pent-4-enoyl)amino]acetic acid?
2-[methyl(pent-4-enoyl)amino]acetic acid has a molecular weight of 171.20 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pent-4-enoyl)amino]acetic acid is sourced from PubChem (CID 62684150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).