methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate

C18H27NO4 — CID 69211112

IUPACmethyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate
SMILESCCC(C)(C)CCC(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C18H27NO4/c1-5-18(2,3)12-11-15(16(20)22-4)19-17(21)23-13-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,19,21)
InChIKeyMXVAQFQFUGSJGC-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.67
Rot. Bonds8

About methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate

methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 69211112) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate
PubChem CID69211112
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namemethyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate
SMILESCCC(C)(C)CCC(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C18H27NO4/c1-5-18(2,3)12-11-15(16(20)22-4)19-17(21)23-13-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,19,21)
InChIKeyMXVAQFQFUGSJGC-UHFFFAOYSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 68999448
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 69349416
methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13247012

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate (CID 69211112) is methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate is CCC(C)(C)CCC(NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is MXVAQFQFUGSJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-18(2,3)12-11-15(16(20)22-4)19-17(21)23-13-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,19,21).
What are the key properties of methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate?
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 321.42 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 69211112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).