2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid

C16H30N2O3 — CID 134591329

IUPAC2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid
SMILESCNCCN(CC(C)C(=O)O)C(=O)C1CCCCC(C)C1
InChIInChI=1S/C16H30N2O3/c1-12-6-4-5-7-14(10-12)15(19)18(9-8-17-3)11-13(2)16(20)21/h12-14,17H,4-11H2,1-3H3,(H,20,21)
InChIKeyGDDDCBRQXGRMCX-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.97
Rot. Bonds7

About 2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid

2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid (PubChem CID 134591329) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid
PubChem CID134591329
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid
SMILESCNCCN(CC(C)C(=O)O)C(=O)C1CCCCC(C)C1
InChIInChI=1S/C16H30N2O3/c1-12-6-4-5-7-14(10-12)15(19)18(9-8-17-3)11-13(2)16(20)21/h12-14,17H,4-11H2,1-3H3,(H,20,21)
InChIKeyGDDDCBRQXGRMCX-UHFFFAOYSA-N
XLogP1.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid (CID 134591329) is 2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid is CNCCN(CC(C)C(=O)O)C(=O)C1CCCCC(C)C1.
What is the InChIKey of 2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid?
The InChIKey is GDDDCBRQXGRMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-12-6-4-5-7-14(10-12)15(19)18(9-8-17-3)11-13(2)16(20)21/h12-14,17H,4-11H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid?
2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid has a molecular weight of 298.43 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(methylamino)ethyl-(3-methylcycloheptanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 134591329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).