3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid

C16H31NO2 — CID 65058519

IUPAC3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid
SMILESCC1CC(N(CCC(=O)O)C(C)(C)C)CC(C)(C)C1
InChIInChI=1S/C16H31NO2/c1-12-9-13(11-16(5,6)10-12)17(15(2,3)4)8-7-14(18)19/h12-13H,7-11H2,1-6H3,(H,18,19)
InChIKeyKFRYPAPVLZQFQW-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.78
Rot. Bonds4

About 3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid

3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid (PubChem CID 65058519) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid
PubChem CID65058519
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid
SMILESCC1CC(N(CCC(=O)O)C(C)(C)C)CC(C)(C)C1
InChIInChI=1S/C16H31NO2/c1-12-9-13(11-16(5,6)10-12)17(15(2,3)4)8-7-14(18)19/h12-13H,7-11H2,1-6H3,(H,18,19)
InChIKeyKFRYPAPVLZQFQW-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyclopropylmethyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid
CID 65054464
3-[tert-butyl(6-oxaspiro[4.5]decan-9-yl)amino]propanoic acid
CID 79893598
2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid
CID 79283565
2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid
CID 65059684
3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid
CID 79901108
N'-methyl-N'-(3,3,5-trimethylcyclohexyl)ethane-1,2-diamine
CID 62681490
3-[(3,3-dimethylcyclopentyl)-ethylamino]propanoic acid
CID 80699493
4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid
CID 65056623
2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid
CID 40579133
3-[tert-butyl-(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid
CID 107000352
2-methyl-2-(3,3,5-trimethylcyclohexyl)propanoic acid
CID 68802925
3-[tert-butyl-[cyclopentyl(methyl)carbamoyl]amino]propanoic acid
CID 61194347

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid (CID 65058519) is 3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid is CC1CC(N(CCC(=O)O)C(C)(C)C)CC(C)(C)C1.
What is the InChIKey of 3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid?
The InChIKey is KFRYPAPVLZQFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-12-9-13(11-16(5,6)10-12)17(15(2,3)4)8-7-14(18)19/h12-13H,7-11H2,1-6H3,(H,18,19).
What are the key properties of 3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid?
3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid has a molecular weight of 269.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid is sourced from PubChem (CID 65058519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).