methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate

C16H24N2O6 — CID 170832798

IUPACmethyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
SMILESCOC(=O)c1cc(N)ccc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O6/c1-16(2,3)24-15(22)18-8-12(19)13(20)10-6-5-9(17)7-11(10)14(21)23-4/h5-7,12-13,19-20H,8,17H2,1-4H3,(H,18,22)
InChIKeyFKCOIUAXPZXEES-UHFFFAOYSA-N
MW340.38 g/mol
LogP0.97
Rot. Bonds5

About methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate

methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate (PubChem CID 170832798) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
PubChem CID170832798
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Namemethyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
SMILESCOC(=O)c1cc(N)ccc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O6/c1-16(2,3)24-15(22)18-8-12(19)13(20)10-6-5-9(17)7-11(10)14(21)23-4/h5-7,12-13,19-20H,8,17H2,1-4H3,(H,18,22)
InChIKeyFKCOIUAXPZXEES-UHFFFAOYSA-N
XLogP0.97
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087
tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832499
tert-butyl N-[3-(4-amino-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832195
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-4-methylphenyl)propyl]carbamate
CID 170832048
tert-butyl N-[3-(4-bromo-2-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833234
tert-butyl N-[2,3-dihydroxy-3-(4-hydroxy-2-methylphenyl)propyl]carbamate
CID 170831737
tert-butyl N-[3-(4-amino-2-chloro-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832134
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171876567
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The IUPAC name of methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate (CID 170832798) is methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate.
What is the SMILES notation for methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The canonical SMILES for methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate is COC(=O)c1cc(N)ccc1C(O)C(O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The InChIKey is FKCOIUAXPZXEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-16(2,3)24-15(22)18-8-12(19)13(20)10-6-5-9(17)7-11(10)14(21)23-4/h5-7,12-13,19-20H,8,17H2,1-4H3,(H,18,22).
What are the key properties of methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate has a molecular weight of 340.38 g/mol, XLogP of 0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate is sourced from PubChem (CID 170832798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).