2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid

C12H21NO3 — CID 107175904

IUPAC2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid
SMILESCC1CCCC1C(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-7-5-4-6-10(7)11(14)13-9(3)8(2)12(15)16/h7-10H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyYHSKIZUYCRAYCV-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.65
Rot. Bonds4

About 2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid

2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid (PubChem CID 107175904) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid
PubChem CID107175904
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid
SMILESCC1CCCC1C(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-7-5-4-6-10(7)11(14)13-9(3)8(2)12(15)16/h7-10H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyYHSKIZUYCRAYCV-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid?
The IUPAC name of 2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid (CID 107175904) is 2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid is CC1CCCC1C(=O)NC(C)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid?
The InChIKey is YHSKIZUYCRAYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-7-5-4-6-10(7)11(14)13-9(3)8(2)12(15)16/h7-10H,4-6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid?
2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid is sourced from PubChem (CID 107175904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).