2-(prop-2-enoylamino)pentanoic acid

C8H13NO3 — CID 18798141

IUPAC2-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)NC(CCC)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-5-6(8(11)12)9-7(10)4-2/h4,6H,2-3,5H2,1H3,(H,9,10)(H,11,12)
InChIKeyBDOIQRJXQFHCLX-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.54
Rot. Bonds5

About 2-(prop-2-enoylamino)pentanoic acid

2-(prop-2-enoylamino)pentanoic acid (PubChem CID 18798141) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(prop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name2-(prop-2-enoylamino)pentanoic acid
PubChem CID18798141
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)NC(CCC)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-5-6(8(11)12)9-7(10)4-2/h4,6H,2-3,5H2,1H3,(H,9,10)(H,11,12)
InChIKeyBDOIQRJXQFHCLX-UHFFFAOYSA-N
XLogP0.54
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 ≤ 50.54
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

(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
CID 171060630
(2S)-2-(3-methylbut-2-enoylamino)pentanoic acid
CID 107564530
(2S)-5-(dimethylamino)-2-(prop-2-enoylamino)pentanoic acid
CID 54422723
(2R)-2-(but-3-en-2-ylcarbamoylamino)pentanoic acid
CID 107567629
2,6-bis(prop-2-enoylamino)hexanoic acid
CID 156696069
(2R)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 102242630
2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 43469928
(2R)-2-(2-aminopent-4-enoylamino)pentanoic acid
CID 107565006
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
4-hydroxy-2-(2-methylpentanoylamino)butanoic acid
CID 61243280
azane;N-methylprop-2-enamide;2-propylpropanedioic acid
CID 172771679
N-cyclopentyl-N-ethyl-2-(prop-2-enoylamino)pentanamide
CID 154779010

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoylamino)pentanoic acid?
The IUPAC name of 2-(prop-2-enoylamino)pentanoic acid (CID 18798141) is 2-(prop-2-enoylamino)pentanoic acid.
What is the SMILES notation for 2-(prop-2-enoylamino)pentanoic acid?
The canonical SMILES for 2-(prop-2-enoylamino)pentanoic acid is C=CC(=O)NC(CCC)C(=O)O.
What is the InChIKey of 2-(prop-2-enoylamino)pentanoic acid?
The InChIKey is BDOIQRJXQFHCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5-6(8(11)12)9-7(10)4-2/h4,6H,2-3,5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(prop-2-enoylamino)pentanoic acid?
2-(prop-2-enoylamino)pentanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 18798141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).