3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid

C13H25NO2 — CID 106662418

IUPAC3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid
SMILESCC(C)C(NC1CC(C)(C)CC1C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-8(2)11(12(15)16)14-10-7-13(4,5)6-9(10)3/h8-11,14H,6-7H2,1-5H3,(H,15,16)
InChIKeyBXESUPVMPNBDOL-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.51
Rot. Bonds4

About 3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid

3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid (PubChem CID 106662418) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid
PubChem CID106662418
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid
SMILESCC(C)C(NC1CC(C)(C)CC1C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-8(2)11(12(15)16)14-10-7-13(4,5)6-9(10)3/h8-11,14H,6-7H2,1-5H3,(H,15,16)
InChIKeyBXESUPVMPNBDOL-UHFFFAOYSA-N
XLogP2.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]pentanoic acid
CID 106662419
2-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]acetic acid
CID 106662453
2-[(3,3-dimethylcyclopentyl)amino]-3-methylbutanoic acid
CID 80704929
2-[(2,5-dimethylcyclohexyl)amino]-3-methylbutanoic acid
CID 64762107
2-[(2,4,4-trimethylcyclohexyl)amino]propanoic acid
CID 81321434
(2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid
CID 122037832
2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid
CID 79958155
2,4,4-trimethyl-N-(1-methylsulfinylpropan-2-yl)cyclopentan-1-amine
CID 106662802
3-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid
CID 106661765
(2R)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylbutanoic acid
CID 107000447
(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 79180632
(2R)-2-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]ethanol
CID 107093789

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid (CID 106662418) is 3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid is CC(C)C(NC1CC(C)(C)CC1C)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid?
The InChIKey is BXESUPVMPNBDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-8(2)11(12(15)16)14-10-7-13(4,5)6-9(10)3/h8-11,14H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid?
3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid is sourced from PubChem (CID 106662418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).