2-(pentanoylamino)prop-2-enoic acid

C8H13NO3 — CID 87954179

IUPAC2-(pentanoylamino)prop-2-enoic acid
SMILESC=C(NC(=O)CCCC)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-5-7(10)9-6(2)8(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyODPAZPOGMZAYKI-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.89
Rot. Bonds5

About 2-(pentanoylamino)prop-2-enoic acid

2-(pentanoylamino)prop-2-enoic acid (PubChem CID 87954179) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(pentanoylamino)prop-2-enoic acid.

Molecular Properties

Compound Name2-(pentanoylamino)prop-2-enoic acid
PubChem CID87954179
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-(pentanoylamino)prop-2-enoic acid
SMILESC=C(NC(=O)CCCC)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-5-7(10)9-6(2)8(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyODPAZPOGMZAYKI-UHFFFAOYSA-N
XLogP0.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.89
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

2-(octadecanoylamino)prop-2-enoic acid
CID 126504560
N-prop-1-en-2-ylheptanamide
CID 89354267
N-decanoyldecanamide
CID 87914075
2-methylidenehexanoic acid;zinc
CID 174824467
2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate
CID 162067826
methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid
CID 158645192
hex-1-en-2-ylcarbamic acid
CID 88505899
N-(3-oxobutanoyl)pentanamide
CID 86030828
2-(heptanoylamino)but-2-enoic acid
CID 54363986
ethane;2-methylidenehexanoic acid
CID 162072915
N-octanoyloctanamide;hydrobromide
CID 175059894
N-(acetylcarbamoyl)pentanamide
CID 57354637

Frequently Asked Questions

What is the IUPAC name of 2-(pentanoylamino)prop-2-enoic acid?
The IUPAC name of 2-(pentanoylamino)prop-2-enoic acid (CID 87954179) is 2-(pentanoylamino)prop-2-enoic acid.
What is the SMILES notation for 2-(pentanoylamino)prop-2-enoic acid?
The canonical SMILES for 2-(pentanoylamino)prop-2-enoic acid is C=C(NC(=O)CCCC)C(=O)O.
What is the InChIKey of 2-(pentanoylamino)prop-2-enoic acid?
The InChIKey is ODPAZPOGMZAYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-5-7(10)9-6(2)8(11)12/h2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(pentanoylamino)prop-2-enoic acid?
2-(pentanoylamino)prop-2-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentanoylamino)prop-2-enoic acid is sourced from PubChem (CID 87954179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).