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

C16H24N2O6 — CID 171885297

IUPAC5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(C(O)C(O)CCNC(=O)OC(C)(C)C)cnc1C(=O)O
InChIInChI=1S/C16H24N2O6/c1-9-7-10(8-18-12(9)14(21)22)13(20)11(19)5-6-17-15(23)24-16(2,3)4/h7-8,11,13,19-20H,5-6H2,1-4H3,(H,17,23)(H,21,22)
InChIKeyDSVHKUBBMZRHQH-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.40
Rot. Bonds6

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

5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid (PubChem CID 171885297) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid
PubChem CID171885297
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(C(O)C(O)CCNC(=O)OC(C)(C)C)cnc1C(=O)O
InChIInChI=1S/C16H24N2O6/c1-9-7-10(8-18-12(9)14(21)22)13(20)11(19)5-6-17-15(23)24-16(2,3)4/h7-8,11,13,19-20H,5-6H2,1-4H3,(H,17,23)(H,21,22)
InChIKeyDSVHKUBBMZRHQH-UHFFFAOYSA-N
XLogP1.40
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate
CID 171885516
3-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylic acid
CID 171885219
tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884814
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
3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid
CID 170832541
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
5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylic acid
CID 170828477
tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884667
tert-butyl N-[4-(2-amino-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884300
tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate
CID 171884245

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid (CID 171885297) is 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid is Cc1cc(C(O)C(O)CCNC(=O)OC(C)(C)C)cnc1C(=O)O.
What is the InChIKey of 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid?
The InChIKey is DSVHKUBBMZRHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-9-7-10(8-18-12(9)14(21)22)13(20)11(19)5-6-17-15(23)24-16(2,3)4/h7-8,11,13,19-20H,5-6H2,1-4H3,(H,17,23)(H,21,22).
What are the key properties of 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid?
5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 171885297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).