5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid

C18H20N2O6 — CID 171888514

IUPAC5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
SMILESO=C(NCCC(O)C(O)c1ccc(C(=O)O)nc1)OCc1ccccc1
InChIInChI=1S/C18H20N2O6/c21-15(16(22)13-6-7-14(17(23)24)20-10-13)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)
InChIKeyUATWWXYWEYUXPC-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.49
Rot. Bonds8

About 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid

5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid (PubChem CID 171888514) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
PubChem CID171888514
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
SMILESO=C(NCCC(O)C(O)c1ccc(C(=O)O)nc1)OCc1ccccc1
InChIInChI=1S/C18H20N2O6/c21-15(16(22)13-6-7-14(17(23)24)20-10-13)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)
InChIKeyUATWWXYWEYUXPC-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-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid
CID 171888519
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889486
benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888391

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid (CID 171888514) is 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid is O=C(NCCC(O)C(O)c1ccc(C(=O)O)nc1)OCc1ccccc1.
What is the InChIKey of 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid?
The InChIKey is UATWWXYWEYUXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c21-15(16(22)13-6-7-14(17(23)24)20-10-13)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 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid?
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-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 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171888514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).