3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid

C14H28N2O3 — CID 87609462

IUPAC3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid
SMILESCCCC(C)C(C)C(CNC(=O)[C@H](C)N)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-5-6-9(2)10(3)12(7-13(17)18)8-16-14(19)11(4)15/h9-12H,5-8,15H2,1-4H3,(H,16,19)(H,17,18)/t9?,10?,11-,12?/m0/s1
InChIKeyIIOQVXAKEZKRNP-FYJQFVIDSA-N
MW272.39 g/mol
LogP1.61
Rot. Bonds9

About 3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid

3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid (PubChem CID 87609462) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid.

Molecular Properties

Compound Name3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid
PubChem CID87609462
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid
SMILESCCCC(C)C(C)C(CNC(=O)[C@H](C)N)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-5-6-9(2)10(3)12(7-13(17)18)8-16-14(19)11(4)15/h9-12H,5-8,15H2,1-4H3,(H,16,19)(H,17,18)/t9?,10?,11-,12?/m0/s1
InChIKeyIIOQVXAKEZKRNP-FYJQFVIDSA-N
XLogP1.61
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid with MolForge

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Related Compounds

(3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid
CID 87609290
3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid
CID 86038590
(3R,4R)-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethylhexanoic acid
CID 87610111
3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid
CID 87609243
3-(acetamidomethyl)-4,5-dimethylnonanoic acid
CID 11230636
bis((3R,4R,5R)-3-amino-4,5-dimethyloctanoic acid);hydrochloride
CID 143112530
2-[[[(2R)-2-aminopropanoyl]amino]methyl]butanoic acid
CID 65224335
(2S)-2-amino-N-(2-methylbutyl)propanamide
CID 59620908
(3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid
CID 87609587
2-amino-N-propylpropanamide;ethane
CID 142837247
(2S)-2-amino-N-(2-hydroxybutyl)propanamide
CID 104866791
(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
CID 53234512

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid?
The IUPAC name of 3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid (CID 87609462) is 3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid.
What is the SMILES notation for 3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid?
The canonical SMILES for 3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid is CCCC(C)C(C)C(CNC(=O)[C@H](C)N)CC(=O)O.
What is the InChIKey of 3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid?
The InChIKey is IIOQVXAKEZKRNP-FYJQFVIDSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-5-6-9(2)10(3)12(7-13(17)18)8-16-14(19)11(4)15/h9-12H,5-8,15H2,1-4H3,(H,16,19)(H,17,18)/t9?,10?,11-,12?/m0/s1.
What are the key properties of 3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid?
3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.61, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid is sourced from PubChem (CID 87609462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).