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

C12H23NO4 — CID 139358946

IUPAC3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
SMILESCCCC(CNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C12H23NO4/c1-5-6-9(7-10(14)15)8-13-11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyMJFDJWBXWJYNJO-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.40
Rot. Bonds6

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

3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid (PubChem CID 139358946) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid.

Molecular Properties

Compound Name3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
PubChem CID139358946
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
SMILESCCCC(CNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C12H23NO4/c1-5-6-9(7-10(14)15)8-13-11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyMJFDJWBXWJYNJO-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 81066904
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
tert-butyl N-[2-(heptan-4-ylamino)propyl]carbamate
CID 107248426
tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate
CID 15186009
tert-butyl N-[2-(2-ethylbutylamino)pentyl]carbamate
CID 107253795
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 131165923
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905
tert-butyl N-[2-(octan-4-ylamino)propyl]carbamate
CID 106022993
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
tert-butyl N-[2-[[2-(2-hydroxyethyl)pentylamino]methyl]-3-methylbutyl]carbamate
CID 106114206
3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167714337

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
The IUPAC name of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid (CID 139358946) is 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid.
What is the SMILES notation for 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
The canonical SMILES for 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid is CCCC(CNC(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
The InChIKey is MJFDJWBXWJYNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-6-9(7-10(14)15)8-13-11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,16)(H,14,15).
What are the key properties of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid is sourced from PubChem (CID 139358946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).