4-oxo-3-(prop-2-enylamino)pentanoic acid

C8H13NO3 — CID 82322653

IUPAC4-oxo-3-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(CC(=O)O)C(C)=O
InChIInChI=1S/C8H13NO3/c1-3-4-9-7(6(2)10)5-8(11)12/h3,7,9H,1,4-5H2,2H3,(H,11,12)
InChIKeySYHBFRIVNSHFOW-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.19
Rot. Bonds6

About 4-oxo-3-(prop-2-enylamino)pentanoic acid

4-oxo-3-(prop-2-enylamino)pentanoic acid (PubChem CID 82322653) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-oxo-3-(prop-2-enylamino)pentanoic acid.

Molecular Properties

Compound Name4-oxo-3-(prop-2-enylamino)pentanoic acid
PubChem CID82322653
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4-oxo-3-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(CC(=O)O)C(C)=O
InChIInChI=1S/C8H13NO3/c1-3-4-9-7(6(2)10)5-8(11)12/h3,7,9H,1,4-5H2,2H3,(H,11,12)
InChIKeySYHBFRIVNSHFOW-UHFFFAOYSA-N
XLogP0.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Methylamino)-5-[methyl(prop-2-enyl)amino]-4-oxopentanoic acid
CID 22969803
2-(Prop-2-enylamino)pentanoic acid
CID 43631655
3-(Cyclopropylamino)-4-oxopentanoic acid
CID 59945889
(3S)-4-oxo-3-(propylamino)pentanoic acid
CID 60014472
4-Oxo-3-(propan-2-ylamino)pentanoic acid
CID 82322644
3-(Ethylamino)-4-oxopentanoic acid
CID 82322646
(3S)-3-[methyl(prop-2-enyl)amino]-4-oxopentanoic acid
CID 89569376
(3S)-3-(ethylamino)-4-oxopentanoic acid
CID 89574696
(3S)-4-oxo-3-(propan-2-ylamino)pentanoic acid
CID 95536407
(3R)-3-(ethylamino)-4-oxopentanoic acid
CID 95536411
(3S)-3-[but-2-enyl(methyl)amino]-4-oxopentanoic acid
CID 129046188
Ethane;3-(methylamino)-4-oxopentanoic acid
CID 177221503

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(prop-2-enylamino)pentanoic acid?
The IUPAC name of 4-oxo-3-(prop-2-enylamino)pentanoic acid (CID 82322653) is 4-oxo-3-(prop-2-enylamino)pentanoic acid.
What is the SMILES notation for 4-oxo-3-(prop-2-enylamino)pentanoic acid?
The canonical SMILES for 4-oxo-3-(prop-2-enylamino)pentanoic acid is C=CCNC(CC(=O)O)C(C)=O.
What is the InChIKey of 4-oxo-3-(prop-2-enylamino)pentanoic acid?
The InChIKey is SYHBFRIVNSHFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-9-7(6(2)10)5-8(11)12/h3,7,9H,1,4-5H2,2H3,(H,11,12).
What are the key properties of 4-oxo-3-(prop-2-enylamino)pentanoic acid?
4-oxo-3-(prop-2-enylamino)pentanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(prop-2-enylamino)pentanoic acid is sourced from PubChem (CID 82322653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).