(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid

C14H27NO4 — CID 103940347

IUPAC(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)COC(C)(C)C)CC(=O)O
InChIInChI=1S/C14H27NO4/c1-10(2)6-11(7-13(17)18)8-15-12(16)9-19-14(3,4)5/h10-11H,6-9H2,1-5H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeySTNMGLLVOPQHMA-NSHDSACASA-N
MW273.37 g/mol
LogP2.05
Rot. Bonds8

About (3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid

(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid (PubChem CID 103940347) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is (3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid
PubChem CID103940347
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)COC(C)(C)C)CC(=O)O
InChIInChI=1S/C14H27NO4/c1-10(2)6-11(7-13(17)18)8-15-12(16)9-19-14(3,4)5/h10-11H,6-9H2,1-5H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeySTNMGLLVOPQHMA-NSHDSACASA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid with MolForge

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Related Compounds

(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
CID 103940346
3-[[[2-(2,2-dimethylpropanoylamino)acetyl]amino]methyl]-5-methylhexanoic acid
CID 65493920
(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
4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoic acid
CID 112601946
(2R)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoic acid
CID 103940335
(3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid
CID 65492659
CID 145148845
CID 145148845
(3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 104764025

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid (CID 103940347) is (3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)COC(C)(C)C)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid?
The InChIKey is STNMGLLVOPQHMA-NSHDSACASA-N. The full InChI is InChI=1S/C14H27NO4/c1-10(2)6-11(7-13(17)18)8-15-12(16)9-19-14(3,4)5/h10-11H,6-9H2,1-5H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid?
(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid has a molecular weight of 273.37 g/mol, XLogP of 2.05, 8 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-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid is sourced from PubChem (CID 103940347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).