2-methylidene-3-(prop-2-enylamino)pentanoic acid

C9H15NO2 — CID 88667334

IUPAC2-methylidene-3-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(CC)C(=C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-4-6-10-8(5-2)7(3)9(11)12/h4,8,10H,1,3,5-6H2,2H3,(H,11,12)
InChIKeyTVUJEAUKRFCWBV-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.18
Rot. Bonds6

About 2-methylidene-3-(prop-2-enylamino)pentanoic acid

2-methylidene-3-(prop-2-enylamino)pentanoic acid (PubChem CID 88667334) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-methylidene-3-(prop-2-enylamino)pentanoic acid.

Molecular Properties

Compound Name2-methylidene-3-(prop-2-enylamino)pentanoic acid
PubChem CID88667334
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-methylidene-3-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(CC)C(=C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-4-6-10-8(5-2)7(3)9(11)12/h4,8,10H,1,3,5-6H2,2H3,(H,11,12)
InChIKeyTVUJEAUKRFCWBV-UHFFFAOYSA-N
XLogP1.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-3-(prop-2-enylamino)pentanoic acid
CID 82322653
(2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid
CID 87666603
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
2-methyl-N-prop-2-enylbutanamide
CID 20811204
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
methyl 2-(prop-2-enylamino)hexanoate
CID 62353105
ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate
CID 62951544
3-amino-2-methylidenepentanoic acid
CID 23312012
3-hydroxy-2-methylidenepentanoic acid
CID 15082519
2-[[(E)-pent-2-enyl]amino]butanoic acid
CID 175267894
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid
CID 175553267

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-(prop-2-enylamino)pentanoic acid?
The IUPAC name of 2-methylidene-3-(prop-2-enylamino)pentanoic acid (CID 88667334) is 2-methylidene-3-(prop-2-enylamino)pentanoic acid.
What is the SMILES notation for 2-methylidene-3-(prop-2-enylamino)pentanoic acid?
The canonical SMILES for 2-methylidene-3-(prop-2-enylamino)pentanoic acid is C=CCNC(CC)C(=C)C(=O)O.
What is the InChIKey of 2-methylidene-3-(prop-2-enylamino)pentanoic acid?
The InChIKey is TVUJEAUKRFCWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-6-10-8(5-2)7(3)9(11)12/h4,8,10H,1,3,5-6H2,2H3,(H,11,12).
What are the key properties of 2-methylidene-3-(prop-2-enylamino)pentanoic acid?
2-methylidene-3-(prop-2-enylamino)pentanoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-(prop-2-enylamino)pentanoic acid is sourced from PubChem (CID 88667334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).