3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid

C14H28N2O3 — CID 104903629

IUPAC3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)[C@H](N)CC(C)C)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-9(2)5-11(7-13(17)18)8-16-14(19)12(15)6-10(3)4/h9-12H,5-8,15H2,1-4H3,(H,16,19)(H,17,18)/t11?,12-/m1/s1
InChIKeyIRPWSULRVJZDIJ-PIJUOVFKSA-N
MW272.39 g/mol
LogP1.61
Rot. Bonds9

About 3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid

3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid (PubChem CID 104903629) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
PubChem CID104903629
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)[C@H](N)CC(C)C)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-9(2)5-11(7-13(17)18)8-16-14(19)12(15)6-10(3)4/h9-12H,5-8,15H2,1-4H3,(H,16,19)(H,17,18)/t11?,12-/m1/s1
InChIKeyIRPWSULRVJZDIJ-PIJUOVFKSA-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-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid with MolForge

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Related Compounds

3-[[(2-amino-4-methylpentanoyl)amino]methyl]-5-methylheptanoic acid
CID 11185289
(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid
CID 65494329
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid
CID 87608945
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid
CID 65494336
(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 124678536
(2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylpentanamide
CID 119817789
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
CID 104517686
(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
CID 104877611
(2R)-2-amino-N-[(2R)-2-hydroxypropyl]-4-methylpentanamide
CID 107220977
(2R)-2-amino-N-(2-ethyl-4-hydroxybutyl)-4-methylpentanamide
CID 104903746

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid (CID 104903629) is 3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)[C@H](N)CC(C)C)CC(=O)O.
What is the InChIKey of 3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid?
The InChIKey is IRPWSULRVJZDIJ-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-9(2)5-11(7-13(17)18)8-16-14(19)12(15)6-10(3)4/h9-12H,5-8,15H2,1-4H3,(H,16,19)(H,17,18)/t11?,12-/m1/s1.
What are the key properties of 3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid?
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic 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-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 104903629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).