3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid

C16H32N2O3 — CID 87608644

IUPAC3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid
SMILESCCCC(C)CC(CNC(=O)CCC(C)CN)CC(=O)O
InChIInChI=1S/C16H32N2O3/c1-4-5-12(2)8-14(9-16(20)21)11-18-15(19)7-6-13(3)10-17/h12-14H,4-11,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyWXDUJTUZECGPBW-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.39
Rot. Bonds12

About 3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid

3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid (PubChem CID 87608644) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid.

Molecular Properties

Compound Name3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid
PubChem CID87608644
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid
SMILESCCCC(C)CC(CNC(=O)CCC(C)CN)CC(=O)O
InChIInChI=1S/C16H32N2O3/c1-4-5-12(2)8-14(9-16(20)21)11-18-15(19)7-6-13(3)10-17/h12-14H,4-11,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyWXDUJTUZECGPBW-UHFFFAOYSA-N
XLogP2.39
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid
CID 82688879
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
3-[[(6-amino-4-methylhexanoyl)amino]methyl]-5-methylhexanoic acid
CID 65493717
3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid
CID 87609667
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
2-[[(5-amino-4-methylpentanoyl)amino]methyl]butanoic acid
CID 82689234
N-(3-amino-2-methylpropyl)-3-methylhexanamide;hydrochloride
CID 119998014
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
(3S,5S)-3-(aminomethyl)-5-methylnonanoic acid
CID 57044526
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
5-amino-N-(2,3-dimethylbutyl)-4-methylpentanamide
CID 82688279

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid?
The IUPAC name of 3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid (CID 87608644) is 3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid.
What is the SMILES notation for 3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid?
The canonical SMILES for 3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid is CCCC(C)CC(CNC(=O)CCC(C)CN)CC(=O)O.
What is the InChIKey of 3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid?
The InChIKey is WXDUJTUZECGPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-4-5-12(2)8-14(9-16(20)21)11-18-15(19)7-6-13(3)10-17/h12-14H,4-11,17H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid?
3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid has a molecular weight of 300.44 g/mol, XLogP of 2.39, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid is sourced from PubChem (CID 87608644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).