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

C9H17NO2 — CID 62352885

IUPAC3-methyl-2-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(C(=O)O)C(C)CC
InChIInChI=1S/C9H17NO2/c1-4-6-10-8(9(11)12)7(3)5-2/h4,7-8,10H,1,5-6H2,2-3H3,(H,11,12)
InChIKeyIBGYCROJBGYWEA-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.26
Rot. Bonds6

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

3-methyl-2-(prop-2-enylamino)pentanoic acid (PubChem CID 62352885) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-methyl-2-(prop-2-enylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(prop-2-enylamino)pentanoic acid
PubChem CID62352885
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-methyl-2-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(C(=O)O)C(C)CC
InChIInChI=1S/C9H17NO2/c1-4-6-10-8(9(11)12)7(3)5-2/h4,7-8,10H,1,5-6H2,2-3H3,(H,11,12)
InChIKeyIBGYCROJBGYWEA-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(prop-2-enylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(prop-2-enylamino)pentanoic acid (CID 62352885) is 3-methyl-2-(prop-2-enylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(prop-2-enylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(prop-2-enylamino)pentanoic acid is C=CCNC(C(=O)O)C(C)CC.
What is the InChIKey of 3-methyl-2-(prop-2-enylamino)pentanoic acid?
The InChIKey is IBGYCROJBGYWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-10-8(9(11)12)7(3)5-2/h4,7-8,10H,1,5-6H2,2-3H3,(H,11,12).
What are the key properties of 3-methyl-2-(prop-2-enylamino)pentanoic acid?
3-methyl-2-(prop-2-enylamino)pentanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(prop-2-enylamino)pentanoic acid is sourced from PubChem (CID 62352885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).