methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate

C17H26N2O6 — CID 171885516

IUPACmethyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(O)C(O)CCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H26N2O6/c1-10-8-11(9-19-13(10)15(22)24-5)14(21)12(20)6-7-18-16(23)25-17(2,3)4/h8-9,12,14,20-21H,6-7H2,1-5H3,(H,18,23)
InChIKeyRPLYHYFEBOSSHG-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.49
Rot. Bonds6

About methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate

methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate (PubChem CID 171885516) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate
PubChem CID171885516
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Namemethyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(O)C(O)CCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H26N2O6/c1-10-8-11(9-19-13(10)15(22)24-5)14(21)12(20)6-7-18-16(23)25-17(2,3)4/h8-9,12,14,20-21H,6-7H2,1-5H3,(H,18,23)
InChIKeyRPLYHYFEBOSSHG-UHFFFAOYSA-N
XLogP1.49
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid
CID 171885297
tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884814
3-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylic acid
CID 171885219
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
tert-butyl N-[4-(6-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171885899
tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171884997
methyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylate
CID 171885304
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate
CID 170832490
methyl 6-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylate
CID 171885474
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390
tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884667

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate (CID 171885516) is methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate is COC(=O)c1ncc(C(O)C(O)CCNC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate?
The InChIKey is RPLYHYFEBOSSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-10-8-11(9-19-13(10)15(22)24-5)14(21)12(20)6-7-18-16(23)25-17(2,3)4/h8-9,12,14,20-21H,6-7H2,1-5H3,(H,18,23).
What are the key properties of methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate?
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 171885516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).