(2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid

C9H15NO3 — CID 159521200

IUPAC(2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid
SMILESC=CCC(CN(C)C(C)=O)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-5-8(9(12)13)6-10(3)7(2)11/h4,8H,1,5-6H2,2-3H3,(H,12,13)
InChIKeyMBUYDYWRPFXRBV-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.74
Rot. Bonds5

About (2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid

(2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid (PubChem CID 159521200) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid
PubChem CID159521200
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid
SMILESC=CCC(CN(C)C(C)=O)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-5-8(9(12)13)6-10(3)7(2)11/h4,8H,1,5-6H2,2-3H3,(H,12,13)
InChIKeyMBUYDYWRPFXRBV-UHFFFAOYSA-N
XLogP0.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.74
H-Bond Donors ≤ 51
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 (2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid?
The IUPAC name of (2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid (CID 159521200) is (2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid is C=CCC(CN(C)C(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid?
The InChIKey is MBUYDYWRPFXRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-5-8(9(12)13)6-10(3)7(2)11/h4,8H,1,5-6H2,2-3H3,(H,12,13).
What are the key properties of (2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid?
(2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid is sourced from PubChem (CID 159521200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).