3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid

C17H33NO4 — CID 107896046

IUPAC3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
SMILESCCCC(C)C(CNC(=O)OC(C)(C)C)(CC(C)C)C(=O)O
InChIInChI=1S/C17H33NO4/c1-8-9-13(4)17(14(19)20,10-12(2)3)11-18-15(21)22-16(5,6)7/h12-13H,8-11H2,1-7H3,(H,18,21)(H,19,20)
InChIKeyAVAXGCKNXFSWII-UHFFFAOYSA-N
MW315.45 g/mol
LogP4.06
Rot. Bonds8

About 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid

3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid (PubChem CID 107896046) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
PubChem CID107896046
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
SMILESCCCC(C)C(CNC(=O)OC(C)(C)C)(CC(C)C)C(=O)O
InChIInChI=1S/C17H33NO4/c1-8-9-13(4)17(14(19)20,10-12(2)3)11-18-15(21)22-16(5,6)7/h12-13H,8-11H2,1-7H3,(H,18,21)(H,19,20)
InChIKeyAVAXGCKNXFSWII-UHFFFAOYSA-N
XLogP4.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)heptanoic acid
CID 106489172
5-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propan-2-ylhexanoic acid
CID 106488758
2-(cyclopropylmethyl)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 106490255
5-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propan-2-ylpentanoic acid
CID 106488766
6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
CID 106489184
2,3-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106488784
tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate
CID 106507949
2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142350592
tert-butyl N-[2-(2-ethylbutylamino)-2,4-dimethylpentyl]carbamate
CID 107252599
tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate
CID 163443382
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid?
The IUPAC name of 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid (CID 107896046) is 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid.
What is the SMILES notation for 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid?
The canonical SMILES for 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid is CCCC(C)C(CNC(=O)OC(C)(C)C)(CC(C)C)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid?
The InChIKey is AVAXGCKNXFSWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-8-9-13(4)17(14(19)20,10-12(2)3)11-18-15(21)22-16(5,6)7/h12-13H,8-11H2,1-7H3,(H,18,21)(H,19,20).
What are the key properties of 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid?
3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid has a molecular weight of 315.45 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid is sourced from PubChem (CID 107896046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).