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

C9H15NO3 — CID 167214272

IUPAC2-methyl-4-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)NC(C)CC(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-8(11)10-7(3)5-6(2)9(12)13/h4,6-7H,1,5H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyDNJIJLYPSNBVNO-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.79
Rot. Bonds5

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

2-methyl-4-(prop-2-enoylamino)pentanoic acid (PubChem CID 167214272) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-methyl-4-(prop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-(prop-2-enoylamino)pentanoic acid
PubChem CID167214272
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-methyl-4-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)NC(C)CC(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-8(11)10-7(3)5-6(2)9(12)13/h4,6-7H,1,5H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyDNJIJLYPSNBVNO-UHFFFAOYSA-N
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.79
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

N-acryloyl l-leucine
CID 22826147
(2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid
CID 54288462
(2S)-2-(2-fluoroprop-2-enoylamino)-4-methylpentanoic acid
CID 88457993
4-Methyl-2-(prop-2-enoylamino)pentanoic acid
CID 10176417
N-(1-Oxo-2-propen-1-yl)-D-leucine
CID 11820331
3,3-Dimethyl-4-(prop-2-enoylamino)hexanoic acid
CID 13879818
2-(Prop-2-enoylamino)pentanoic acid
CID 18798141
3-Methyl-2-(prop-2-enoylamino)pentanoic acid
CID 18798173
2-Methyl-3-(prop-2-enoylamino)butanoic acid
CID 20213788
(2S,3S)-3-methyl-2-(prop-2-enoylamino)pentanoic acid
CID 28185969
(2S)-2-(prop-2-enoylamino)pentanoic acid
CID 53676552
2-Methyl-6-(prop-2-enoylamino)hexanoic acid
CID 54183114

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(prop-2-enoylamino)pentanoic acid?
The IUPAC name of 2-methyl-4-(prop-2-enoylamino)pentanoic acid (CID 167214272) is 2-methyl-4-(prop-2-enoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-4-(prop-2-enoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-4-(prop-2-enoylamino)pentanoic acid is C=CC(=O)NC(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-(prop-2-enoylamino)pentanoic acid?
The InChIKey is DNJIJLYPSNBVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-8(11)10-7(3)5-6(2)9(12)13/h4,6-7H,1,5H2,2-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-4-(prop-2-enoylamino)pentanoic acid?
2-methyl-4-(prop-2-enoylamino)pentanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(prop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 167214272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).