2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid

C12H21NO5 — CID 121437627

IUPAC2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
SMILESCC(CC(=O)CCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO5/c1-8(10(15)16)7-9(14)5-6-13-11(17)18-12(2,3)4/h8H,5-7H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyKQVMFYZOFOITQQ-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.58
Rot. Bonds6

About 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid

2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid (PubChem CID 121437627) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid.

Molecular Properties

Compound Name2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
PubChem CID121437627
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
SMILESCC(CC(=O)CCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO5/c1-8(10(15)16)7-9(14)5-6-13-11(17)18-12(2,3)4/h8H,5-7H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyKQVMFYZOFOITQQ-UHFFFAOYSA-N
XLogP1.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxohexanoic acid
CID 101047642
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
tert-butyl N-(4-chloro-3-oxobutyl)carbamate
CID 104700691
8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxooctanoic acid
CID 175573604
2-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoic acid
CID 155121011
tert-butyl N-(4-amino-3-oxobutyl)carbamate
CID 96619413
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
3-hydroxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
CID 174909049
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
tert-butyl N-(3-hydroxypent-3-enyl)carbamate
CID 118047416
(2R)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
CID 138683443

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid?
The IUPAC name of 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid (CID 121437627) is 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid.
What is the SMILES notation for 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid?
The canonical SMILES for 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid is CC(CC(=O)CCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid?
The InChIKey is KQVMFYZOFOITQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-8(10(15)16)7-9(14)5-6-13-11(17)18-12(2,3)4/h8H,5-7H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid?
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid has a molecular weight of 259.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid is sourced from PubChem (CID 121437627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).