4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid

C13H27NO2 — CID 122127141

IUPAC4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid
SMILESCCCC(CCC)NCCC(C)(C)C(=O)O
InChIInChI=1S/C13H27NO2/c1-5-7-11(8-6-2)14-10-9-13(3,4)12(15)16/h11,14H,5-10H2,1-4H3,(H,15,16)
InChIKeyORTNAEWHYXTBQA-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.05
Rot. Bonds9

About 4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid

4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid (PubChem CID 122127141) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid
PubChem CID122127141
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid
SMILESCCCC(CCC)NCCC(C)(C)C(=O)O
InChIInChI=1S/C13H27NO2/c1-5-7-11(8-6-2)14-10-9-13(3,4)12(15)16/h11,14H,5-10H2,1-4H3,(H,15,16)
InChIKeyORTNAEWHYXTBQA-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(octan-4-ylamino)butan-2-ol
CID 104926772
2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 122127230
4-[[(2R)-2-(carbamoylamino)pentanoyl]amino]-2,2-dimethylbutanoic acid
CID 122126162
4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2,2-dimethylbutanoic acid
CID 126571794
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
2,2-dimethyldocosanoic acid
CID 23471202
4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid
CID 122127278
2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 106019803
tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate
CID 106023862
4-(4-cyclopentylbutan-2-ylamino)-2,2-dimethylbutanoic acid
CID 122127314
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
N-[2-(octan-4-ylamino)ethyl]acetamide
CID 102673471

Frequently Asked Questions

What is the IUPAC name of 4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid (CID 122127141) is 4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid is CCCC(CCC)NCCC(C)(C)C(=O)O.
What is the InChIKey of 4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid?
The InChIKey is ORTNAEWHYXTBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-5-7-11(8-6-2)14-10-9-13(3,4)12(15)16/h11,14H,5-10H2,1-4H3,(H,15,16).
What are the key properties of 4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid?
4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid has a molecular weight of 229.36 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).