3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid

C13H26N2O3 — CID 104867277

IUPAC3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid
SMILESCC(C)[C@@H](N)C(=O)NC(CC(=O)O)CC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-8(2)11(14)12(18)15-9(6-10(16)17)7-13(3,4)5/h8-9,11H,6-7,14H2,1-5H3,(H,15,18)(H,16,17)/t9?,11-/m1/s1
InChIKeyZDADXVPUQCZSAX-HCCKASOXSA-N
MW258.36 g/mol
LogP1.37
Rot. Bonds6

About 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid

3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 104867277) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid
PubChem CID104867277
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid
SMILESCC(C)[C@@H](N)C(=O)NC(CC(=O)O)CC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-8(2)11(14)12(18)15-9(6-10(16)17)7-13(3,4)5/h8-9,11H,6-7,14H2,1-5H3,(H,15,18)(H,16,17)/t9?,11-/m1/s1
InChIKeyZDADXVPUQCZSAX-HCCKASOXSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid with MolForge

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Related Compounds

3-[[(2R)-2-aminopentanoyl]amino]-5,5-dimethylhexanoic acid
CID 107570673
3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid
CID 107146590
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid
CID 104909092
3-[2-(azetidin-3-yl)propanoylamino]-5,5-dimethylhexanoic acid
CID 116679069
3-amino-4,6,6-trimethylheptanoic acid
CID 83907086
3-[(2-methoxy-2-methylpropanoyl)amino]-5,5-dimethylhexanoic acid
CID 103019288
(3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid
CID 16741132
5,5-dimethyl-3-(propan-2-ylsulfamoylamino)hexanoic acid
CID 114807123
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 87647599
(3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid
CID 87610116
3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid
CID 170549773
3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid
CID 106239160

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid?
The IUPAC name of 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid (CID 104867277) is 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid is CC(C)[C@@H](N)C(=O)NC(CC(=O)O)CC(C)(C)C.
What is the InChIKey of 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid?
The InChIKey is ZDADXVPUQCZSAX-HCCKASOXSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-8(2)11(14)12(18)15-9(6-10(16)17)7-13(3,4)5/h8-9,11H,6-7,14H2,1-5H3,(H,15,18)(H,16,17)/t9?,11-/m1/s1.
What are the key properties of 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid?
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 104867277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).