ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate

C19H27NO7 — CID 171885794

IUPACethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO7/c1-5-26-17(24)16(23)13-8-6-12(7-9-13)15(22)14(21)10-11-20-18(25)27-19(2,3)4/h6-9,14-15,21-22H,5,10-11H2,1-4H3,(H,20,25)
InChIKeyPJPTUYADVCYYEO-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.74
Rot. Bonds8

About ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate

ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate (PubChem CID 171885794) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate
PubChem CID171885794
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Nameethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO7/c1-5-26-17(24)16(23)13-8-6-12(7-9-13)15(22)14(21)10-11-20-18(25)27-19(2,3)4/h6-9,14-15,21-22H,5,10-11H2,1-4H3,(H,20,25)
InChIKeyPJPTUYADVCYYEO-UHFFFAOYSA-N
XLogP1.74
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884393
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate
CID 171885590
methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate
CID 171865006
tert-butyl N-[4-(6-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171885899
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764
tert-butyl N-[4-(2-amino-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884300
tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate
CID 171887579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate (CID 171885794) is ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate?
The InChIKey is PJPTUYADVCYYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO7/c1-5-26-17(24)16(23)13-8-6-12(7-9-13)15(22)14(21)10-11-20-18(25)27-19(2,3)4/h6-9,14-15,21-22H,5,10-11H2,1-4H3,(H,20,25).
What are the key properties of ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate?
ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate has a molecular weight of 381.43 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 171885794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).