methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate

C16H23NO6 — CID 171865086

IUPACmethyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO6/c1-16(2,3)23-15(21)17-9-10-6-5-7-11(8-10)12(18)13(19)14(20)22-4/h5-8,12-13,18-19H,9H2,1-4H3,(H,17,21)
InChIKeyMDTVBKXFFDFUQZ-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.28
Rot. Bonds5

About methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate

methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate (PubChem CID 171865086) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
PubChem CID171865086
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Namemethyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO6/c1-16(2,3)23-15(21)17-9-10-6-5-7-11(8-10)12(18)13(19)14(20)22-4/h5-8,12-13,18-19H,9H2,1-4H3,(H,17,21)
InChIKeyMDTVBKXFFDFUQZ-UHFFFAOYSA-N
XLogP1.28
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 117494131
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760
ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884897
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]carbamate
CID 103936425
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124667920
tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate (CID 171865086) is methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate is COC(=O)C(O)C(O)c1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate?
The InChIKey is MDTVBKXFFDFUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-16(2,3)23-15(21)17-9-10-6-5-7-11(8-10)12(18)13(19)14(20)22-4/h5-8,12-13,18-19H,9H2,1-4H3,(H,17,21).
What are the key properties of methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate?
methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate has a molecular weight of 325.36 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate is sourced from PubChem (CID 171865086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).