2-methyl-4-(propylamino)pent-2-enoic acid

C9H17NO2 — CID 57097308

IUPAC2-methyl-4-(propylamino)pent-2-enoic acid
SMILESCCCNC(C)C=C(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-4-5-10-8(3)6-7(2)9(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyWOJURRGTMZMJJK-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.41
Rot. Bonds5

About 2-methyl-4-(propylamino)pent-2-enoic acid

2-methyl-4-(propylamino)pent-2-enoic acid (PubChem CID 57097308) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-methyl-4-(propylamino)pent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(propylamino)pent-2-enoic acid
PubChem CID57097308
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-methyl-4-(propylamino)pent-2-enoic acid
SMILESCCCNC(C)C=C(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-4-5-10-8(3)6-7(2)9(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyWOJURRGTMZMJJK-UHFFFAOYSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.41
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

Guvacine
CID 3532
Guvacine Hydrochloride
CID 11957555
1-Methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid;chloride
CID 22368
2-methyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 15125944
2-Methyl-1,2,3,6-tetrahydropyridine-5-carboxylic acid
CID 15696614
5-methyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 15125946
2-Propyl-1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydrochloride
CID 49860455
2-Ethyl-1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydrochloride
CID 49860456
Guvacine hydrobromide
CID 15560295
(Diethylamino)ethyl methacrylic acid
CID 54133229
4-Amino-2,5-dimethylhex-2-enoic acid
CID 57009858
2-Methyl-5-(methylamino)pent-2-enoic acid
CID 57317346

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(propylamino)pent-2-enoic acid?
The IUPAC name of 2-methyl-4-(propylamino)pent-2-enoic acid (CID 57097308) is 2-methyl-4-(propylamino)pent-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(propylamino)pent-2-enoic acid?
The canonical SMILES for 2-methyl-4-(propylamino)pent-2-enoic acid is CCCNC(C)C=C(C)C(=O)O.
What is the InChIKey of 2-methyl-4-(propylamino)pent-2-enoic acid?
The InChIKey is WOJURRGTMZMJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-10-8(3)6-7(2)9(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-methyl-4-(propylamino)pent-2-enoic acid?
2-methyl-4-(propylamino)pent-2-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(propylamino)pent-2-enoic acid is sourced from PubChem (CID 57097308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).