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

C9H17NO2 — CID 21218065

IUPAC4-methyl-2-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(CC(C)C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-4-5-10-8(9(11)12)6-7(2)3/h4,7-8,10H,1,5-6H2,2-3H3,(H,11,12)
InChIKeyWNXVEGBTYUNRNL-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.26
Rot. Bonds6

About 4-methyl-2-(prop-2-enylamino)pentanoic acid

4-methyl-2-(prop-2-enylamino)pentanoic acid (PubChem CID 21218065) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-methyl-2-(prop-2-enylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(prop-2-enylamino)pentanoic acid
PubChem CID21218065
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-methyl-2-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(CC(C)C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-4-5-10-8(9(11)12)6-7(2)3/h4,7-8,10H,1,5-6H2,2-3H3,(H,11,12)
InChIKeyWNXVEGBTYUNRNL-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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Related Compounds

1-Carboxyethylleucine
CID 53752255
methyl (2S)-4-methyl-2-(prop-2-enylamino)pentanoate
CID 11148120
(2S)-2-(ethylamino)-4-methylpentanoic acid
CID 11367161
N-(Carboxymethyl)-L-leucine
CID 15691184
N-methacryl-oyl-l-leucine
CID 18649319
Ethyl DL-leucine
CID 18757178
N-acryloyl l-leucine
CID 22826147
t-Butyl leucine
CID 53695426
N,N-diallylaminoisohexanoic acid
CID 86291801
Ethyl l-isoleucine
CID 87084096
(2S)-2-[(1-carboxyethyl)amino]-4-methylpentanoic acid
CID 145884707
(2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid
CID 54288462

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(prop-2-enylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(prop-2-enylamino)pentanoic acid (CID 21218065) is 4-methyl-2-(prop-2-enylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(prop-2-enylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(prop-2-enylamino)pentanoic acid is C=CCNC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-(prop-2-enylamino)pentanoic acid?
The InChIKey is WNXVEGBTYUNRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-10-8(9(11)12)6-7(2)3/h4,7-8,10H,1,5-6H2,2-3H3,(H,11,12).
What are the key properties of 4-methyl-2-(prop-2-enylamino)pentanoic acid?
4-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 4-methyl-2-(prop-2-enylamino)pentanoic acid is sourced from PubChem (CID 21218065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).