3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid

C12H20N2O3 — CID 106216057

IUPAC3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid
SMILESC#CCCCCNC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-5-6-7-8-13-12(17)14(3)9-10(2)11(15)16/h1,10H,5-9H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyVSJMWZCVDXEHGH-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.15
Rot. Bonds7

About 3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid

3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 106216057) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid
PubChem CID106216057
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid
SMILESC#CCCCCNC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-5-6-7-8-13-12(17)14(3)9-10(2)11(15)16/h1,10H,5-9H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyVSJMWZCVDXEHGH-UHFFFAOYSA-N
XLogP1.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid (CID 106216057) is 3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid is C#CCCCCNC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is VSJMWZCVDXEHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-5-6-7-8-13-12(17)14(3)9-10(2)11(15)16/h1,10H,5-9H2,2-3H3,(H,13,17)(H,15,16).
What are the key properties of 3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 106216057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).