2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid

C17H18N2O6 — CID 171856017

IUPAC2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid
SMILESO=C(NCC(O)C(O)c1ncccc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H18N2O6/c20-13(15(21)14-12(16(22)23)7-4-8-18-14)9-19-17(24)25-10-11-5-2-1-3-6-11/h1-8,13,15,20-21H,9-10H2,(H,19,24)(H,22,23)
InChIKeyNTDNIVVBIZSOIC-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.10
Rot. Bonds7

About 2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid

2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid (PubChem CID 171856017) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid
PubChem CID171856017
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid
SMILESO=C(NCC(O)C(O)c1ncccc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H18N2O6/c20-13(15(21)14-12(16(22)23)7-4-8-18-14)9-19-17(24)25-10-11-5-2-1-3-6-11/h1-8,13,15,20-21H,9-10H2,(H,19,24)(H,22,23)
InChIKeyNTDNIVVBIZSOIC-UHFFFAOYSA-N
XLogP1.10
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-fluoropyridine-4-carboxylic acid
CID 171856350
benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855591
benzyl N-[3-(3-amino-4-methyl-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855595
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-2-pyridinyl]propyl]carbamate
CID 171855701
benzyl N-(2,3-dihydroxy-3-quinolin-7-ylpropyl)carbamate
CID 171856144
benzyl N-[3-(2,4-dichloro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855676
3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171856383
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
CID 171856457
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(6-hydrazinyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855731

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid (CID 171856017) is 2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid is O=C(NCC(O)C(O)c1ncccc1C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid?
The InChIKey is NTDNIVVBIZSOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c20-13(15(21)14-12(16(22)23)7-4-8-18-14)9-19-17(24)25-10-11-5-2-1-3-6-11/h1-8,13,15,20-21H,9-10H2,(H,19,24)(H,22,23).
What are the key properties of 2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid?
2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 171856017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).