5-methyl-4-(propan-2-ylamino)hexanoic acid

C10H21NO2 — CID 20680987

IUPAC5-methyl-4-(propan-2-ylamino)hexanoic acid
SMILESCC(C)NC(CCC(=O)O)C(C)C
InChIInChI=1S/C10H21NO2/c1-7(2)9(11-8(3)4)5-6-10(12)13/h7-9,11H,5-6H2,1-4H3,(H,12,13)
InChIKeyAVJPZQWTEHCHGL-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.87
Rot. Bonds6

About 5-methyl-4-(propan-2-ylamino)hexanoic acid

5-methyl-4-(propan-2-ylamino)hexanoic acid (PubChem CID 20680987) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 5-methyl-4-(propan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name5-methyl-4-(propan-2-ylamino)hexanoic acid
PubChem CID20680987
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name5-methyl-4-(propan-2-ylamino)hexanoic acid
SMILESCC(C)NC(CCC(=O)O)C(C)C
InChIInChI=1S/C10H21NO2/c1-7(2)9(11-8(3)4)5-6-10(12)13/h7-9,11H,5-6H2,1-4H3,(H,12,13)
InChIKeyAVJPZQWTEHCHGL-UHFFFAOYSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid
CID 11367270
rel-(3S)-3-[(1R)-1-Aminoethyl]-5-methylhexanoic acid
CID 11816144
(3S)-3-(acetamidomethyl)-5-methylhexanoic acid
CID 57734488
(3S)-3-[(1R)-1-aminoethyl]hexanoic acid
CID 11171134
(3S)-5-Methyl-3-((methylamino)methyl)hexanoic acid
CID 29984342
(3S)-5-methyl-3-[(methylazaniumyl)methyl]hexanoate
CID 29984341
5-Methyl-3-(methylaminomethyl)hexanoic acid
CID 74603440
4-(Ethylamino)-2-(trifluoromethyl)pentanoic acid
CID 3852301
(3S)-5-methyl-3-(pentanamidomethyl)hexanoic acid
CID 65493468
2-(5-Methylpiperidin-3-yl)acetic acid hydrochloride
CID 121552523
(S)-5-Methyl-3-(methylamino)hexanoic acid hydrochloride
CID 167731681
(3R)-5-methyl-3-(methylamino)hexanoic acid hydrochloride
CID 167736504

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(propan-2-ylamino)hexanoic acid?
The IUPAC name of 5-methyl-4-(propan-2-ylamino)hexanoic acid (CID 20680987) is 5-methyl-4-(propan-2-ylamino)hexanoic acid.
What is the SMILES notation for 5-methyl-4-(propan-2-ylamino)hexanoic acid?
The canonical SMILES for 5-methyl-4-(propan-2-ylamino)hexanoic acid is CC(C)NC(CCC(=O)O)C(C)C.
What is the InChIKey of 5-methyl-4-(propan-2-ylamino)hexanoic acid?
The InChIKey is AVJPZQWTEHCHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-7(2)9(11-8(3)4)5-6-10(12)13/h7-9,11H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 5-methyl-4-(propan-2-ylamino)hexanoic acid?
5-methyl-4-(propan-2-ylamino)hexanoic acid has a molecular weight of 187.28 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(propan-2-ylamino)hexanoic acid is sourced from PubChem (CID 20680987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).