(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid

C13H25NO4 — CID 103940346

IUPAC(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)COC(C)C)CC(=O)O
InChIInChI=1S/C13H25NO4/c1-9(2)5-11(6-13(16)17)7-14-12(15)8-18-10(3)4/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyCRVXZAOGXKMEGZ-NSHDSACASA-N
MW259.35 g/mol
LogP1.66
Rot. Bonds9

About (3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid

(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid (PubChem CID 103940346) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
PubChem CID103940346
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)COC(C)C)CC(=O)O
InChIInChI=1S/C13H25NO4/c1-9(2)5-11(6-13(16)17)7-14-12(15)8-18-10(3)4/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyCRVXZAOGXKMEGZ-NSHDSACASA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid with MolForge

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Related Compounds

(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid
CID 103940347
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
CID 65494541
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid
CID 103156074
CID 145148845
CID 145148845
(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid
CID 82688879
3-[[[2-(2,2-dimethylpropanoylamino)acetyl]amino]methyl]-5-methylhexanoic acid
CID 65493920
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 124678536
5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
CID 65494760

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid (CID 103940346) is (3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)COC(C)C)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid?
The InChIKey is CRVXZAOGXKMEGZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H25NO4/c1-9(2)5-11(6-13(16)17)7-14-12(15)8-18-10(3)4/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid?
(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid is sourced from PubChem (CID 103940346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).