3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid

C14H28N2O3 — CID 107146590

IUPAC3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid
SMILESCCCC[C@H](N)C(=O)NC(CC(=O)O)CC(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-5-6-7-11(15)13(19)16-10(8-12(17)18)9-14(2,3)4/h10-11H,5-9,15H2,1-4H3,(H,16,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyGHOGRWLOMCYYAX-DTIOYNMSSA-N
MW272.39 g/mol
LogP1.90
Rot. Bonds8

About 3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid

3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 107146590) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid
PubChem CID107146590
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid
SMILESCCCC[C@H](N)C(=O)NC(CC(=O)O)CC(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-5-6-7-11(15)13(19)16-10(8-12(17)18)9-14(2,3)4/h10-11H,5-9,15H2,1-4H3,(H,16,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyGHOGRWLOMCYYAX-DTIOYNMSSA-N
XLogP1.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R)-2-aminopentanoyl]amino]-5,5-dimethylhexanoic acid
CID 107570673
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid
CID 104909092
(2S)-2-amino-N-(1,3-dihydroxypropan-2-yl)hexanamide
CID 107145775
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid
CID 61161199
(2S)-2-amino-N-(1-hydroxybutan-2-yl)hexanamide
CID 107143870
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid
CID 104867277
2-amino-N-(3,3-dimethyl-1-phenylbutyl)hexanamide
CID 60853479
4-[[(2S)-2-aminohexanoyl]amino]pentanoic acid
CID 107145612
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
(2R)-2-amino-N-octan-4-ylbutanamide
CID 104878219
2-amino-N-octan-4-ylbutanediamide
CID 113288677

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid?
The IUPAC name of 3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid (CID 107146590) is 3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid is CCCC[C@H](N)C(=O)NC(CC(=O)O)CC(C)(C)C.
What is the InChIKey of 3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid?
The InChIKey is GHOGRWLOMCYYAX-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-5-6-7-11(15)13(19)16-10(8-12(17)18)9-14(2,3)4/h10-11H,5-9,15H2,1-4H3,(H,16,19)(H,17,18)/t10?,11-/m0/s1.
What are the key properties of 3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid?
3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 107146590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).