6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid

C18H20N2O6 — CID 171888519

IUPAC6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid
SMILESO=C(NCCC(O)C(O)c1ccc(C(=O)O)cn1)OCc1ccccc1
InChIInChI=1S/C18H20N2O6/c21-15(16(22)14-7-6-13(10-20-14)17(23)24)8-9-19-18(25)26-11-12-4-2-1-3-5-12/h1-7,10,15-16,21-22H,8-9,11H2,(H,19,25)(H,23,24)
InChIKeyVHOCKIQHZDXFKA-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.49
Rot. Bonds8

About 6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid

6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid (PubChem CID 171888519) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid
PubChem CID171888519
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid
SMILESO=C(NCCC(O)C(O)c1ccc(C(=O)O)cn1)OCc1ccccc1
InChIInChI=1S/C18H20N2O6/c21-15(16(22)14-7-6-13(10-20-14)17(23)24)8-9-19-18(25)26-11-12-4-2-1-3-5-12/h1-7,10,15-16,21-22H,8-9,11H2,(H,19,25)(H,23,24)
InChIKeyVHOCKIQHZDXFKA-UHFFFAOYSA-N
XLogP1.49
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897
benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate
CID 171888831
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid
CID 171888884
benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820
benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888546
benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate
CID 171888226
benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate
CID 171888825
benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate
CID 171888918

Frequently Asked Questions

What is the IUPAC name of 6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid (CID 171888519) is 6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid is O=C(NCCC(O)C(O)c1ccc(C(=O)O)cn1)OCc1ccccc1.
What is the InChIKey of 6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid?
The InChIKey is VHOCKIQHZDXFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c21-15(16(22)14-7-6-13(10-20-14)17(23)24)8-9-19-18(25)26-11-12-4-2-1-3-5-12/h1-7,10,15-16,21-22H,8-9,11H2,(H,19,25)(H,23,24).
What are the key properties of 6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid?
6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 171888519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).