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

C9H15NO3 — CID 22826147

IUPAC(2S)-4-methyl-2-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-8(11)10-7(9(12)13)5-6(2)3/h4,6-7H,1,5H2,2-3H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyOFDFPXXXMAPNCC-ZETCQYMHSA-N
MW185.22 g/mol
LogP0.79
Rot. Bonds5

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

(2S)-4-methyl-2-(prop-2-enoylamino)pentanoic acid (PubChem CID 22826147) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (2S)-4-methyl-2-(prop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(prop-2-enoylamino)pentanoic acid
PubChem CID22826147
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(2S)-4-methyl-2-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-8(11)10-7(9(12)13)5-6(2)3/h4,6-7H,1,5H2,2-3H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyOFDFPXXXMAPNCC-ZETCQYMHSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(prop-2-enoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(prop-2-enoylamino)pentanoic acid (CID 22826147) is (2S)-4-methyl-2-(prop-2-enoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(prop-2-enoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(prop-2-enoylamino)pentanoic acid is C=CC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(prop-2-enoylamino)pentanoic acid?
The InChIKey is OFDFPXXXMAPNCC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-8(11)10-7(9(12)13)5-6(2)3/h4,6-7H,1,5H2,2-3H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(prop-2-enoylamino)pentanoic acid?
(2S)-4-methyl-2-(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 (2S)-4-methyl-2-(prop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 22826147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).