3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid

C15H30N2O3 — CID 87609667

IUPAC3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid
SMILESCCCC(C)CC(CNC(=O)[C@@H](N)C(C)C)CC(=O)O
InChIInChI=1S/C15H30N2O3/c1-5-6-11(4)7-12(8-13(18)19)9-17-15(20)14(16)10(2)3/h10-12,14H,5-9,16H2,1-4H3,(H,17,20)(H,18,19)/t11?,12?,14-/m0/s1
InChIKeyCIHKMCULODJJOQ-YIZWMMSDSA-N
MW286.42 g/mol
LogP2.00
Rot. Bonds10

About 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid

3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid (PubChem CID 87609667) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid.

Molecular Properties

Compound Name3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid
PubChem CID87609667
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid
SMILESCCCC(C)CC(CNC(=O)[C@@H](N)C(C)C)CC(=O)O
InChIInChI=1S/C15H30N2O3/c1-5-6-11(4)7-12(8-13(18)19)9-17-15(20)14(16)10(2)3/h10-12,14H,5-9,16H2,1-4H3,(H,17,20)(H,18,19)/t11?,12?,14-/m0/s1
InChIKeyCIHKMCULODJJOQ-YIZWMMSDSA-N
XLogP2.00
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid with MolForge

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Related Compounds

3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid
CID 87608945
3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid
CID 87608644
(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 124678536
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
3-[[(2-amino-4-methylpentanoyl)amino]methyl]-5-methylheptanoic acid
CID 11185289
5-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 82688347
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
CID 104877611
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
(3S,5R)-3-amino-5-methyloctanoic acid;hydrochloride
CID 11701275
(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
CID 114246037

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid?
The IUPAC name of 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid (CID 87609667) is 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid.
What is the SMILES notation for 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid?
The canonical SMILES for 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid is CCCC(C)CC(CNC(=O)[C@@H](N)C(C)C)CC(=O)O.
What is the InChIKey of 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid?
The InChIKey is CIHKMCULODJJOQ-YIZWMMSDSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-5-6-11(4)7-12(8-13(18)19)9-17-15(20)14(16)10(2)3/h10-12,14H,5-9,16H2,1-4H3,(H,17,20)(H,18,19)/t11?,12?,14-/m0/s1.
What are the key properties of 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid?
3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid has a molecular weight of 286.42 g/mol, XLogP of 2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid is sourced from PubChem (CID 87609667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).