(2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid

C13H27NO2 — CID 122044614

IUPAC(2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid
SMILESCCCC[C@H](NC(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C13H27NO2/c1-6-7-8-11(12(15)16)14-10(2)9-13(3,4)5/h10-11,14H,6-9H2,1-5H3,(H,15,16)/t10?,11-/m0/s1
InChIKeyBNIFDKBCCXPDED-DTIOYNMSSA-N
MW229.36 g/mol
LogP3.04
Rot. Bonds7

About (2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid

(2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid (PubChem CID 122044614) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is (2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid
PubChem CID122044614
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name(2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid
SMILESCCCC[C@H](NC(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C13H27NO2/c1-6-7-8-11(12(15)16)14-10(2)9-13(3,4)5/h10-11,14H,6-9H2,1-5H3,(H,15,16)/t10?,11-/m0/s1
InChIKeyBNIFDKBCCXPDED-DTIOYNMSSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(pentan-2-ylamino)hexanoic acid
CID 103231809
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
2-(4-hydroxybutan-2-ylamino)hexanoic acid
CID 103262235
2-(4-cyclopropylbutan-2-ylamino)hexanoic acid
CID 122039580
2-(1-propan-2-yloxypropan-2-ylamino)hexanoic acid
CID 122039513
2-[(3-hydroxy-2-methylbutan-2-yl)amino]hexanoic acid
CID 103266665
2-(6-methylhept-5-en-2-ylamino)hexanoic acid
CID 122039686
(2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid
CID 122044862
2-(propan-2-ylamino)heptanoic acid
CID 43754297
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
calcium;hydride;2-methylhexanoic acid
CID 173227921
(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
CID 120615278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid?
The IUPAC name of (2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid (CID 122044614) is (2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid is CCCC[C@H](NC(C)CC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid?
The InChIKey is BNIFDKBCCXPDED-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-7-8-11(12(15)16)14-10(2)9-13(3,4)5/h10-11,14H,6-9H2,1-5H3,(H,15,16)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid?
(2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid has a molecular weight of 229.36 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid is sourced from PubChem (CID 122044614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).