7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid

C12H22N2O4 — CID 122588388

IUPAC7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid
SMILESCNC(C(=O)O)C(O)C(C)CCCC1=NCCO1
InChIInChI=1S/C12H22N2O4/c1-8(11(15)10(13-2)12(16)17)4-3-5-9-14-6-7-18-9/h8,10-11,13,15H,3-7H2,1-2H3,(H,16,17)
InChIKeyZMAKLKIWZAKGLC-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.25
Rot. Bonds8

About 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid

7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid (PubChem CID 122588388) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid.

Molecular Properties

Compound Name7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid
PubChem CID122588388
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid
SMILESCNC(C(=O)O)C(O)C(C)CCCC1=NCCO1
InChIInChI=1S/C12H22N2O4/c1-8(11(15)10(13-2)12(16)17)4-3-5-9-14-6-7-18-9/h8,10-11,13,15H,3-7H2,1-2H3,(H,16,17)
InChIKeyZMAKLKIWZAKGLC-UHFFFAOYSA-N
XLogP0.25
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid
CID 122585936
(2S,3R,4R)-3-hydroxy-5-methoxy-4-methyl-2-(methylamino)pentanoic acid
CID 14589444
2-[3-[3-(4,5-dihydro-1,3-oxazol-2-yl)propoxy]butoxy]ethanol
CID 163581438
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
(2S,3R,4R)-5-(1-ethylimidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)pentanoic acid;morpholine
CID 122585895
2-(4,5-dihydro-1,3-oxazol-2-yl)ethyl 2-methylprop-2-enoate
CID 22678993
(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693
(2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid
CID 170652608
(2S)-3-methyl-2-(methylamino)butanoic acid
CID 161459292
3-methyl-2-(methylamino)butanoic acid
CID 4378
2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole
CID 102460926
(3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride
CID 88679136

Frequently Asked Questions

What is the IUPAC name of 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid?
The IUPAC name of 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid (CID 122588388) is 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid.
What is the SMILES notation for 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid?
The canonical SMILES for 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid is CNC(C(=O)O)C(O)C(C)CCCC1=NCCO1.
What is the InChIKey of 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid?
The InChIKey is ZMAKLKIWZAKGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8(11(15)10(13-2)12(16)17)4-3-5-9-14-6-7-18-9/h8,10-11,13,15H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid?
7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid is sourced from PubChem (CID 122588388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).