3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid

C14H19ClN2O6 — CID 170832541

IUPAC3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cnc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O6/c1-14(2,3)23-13(22)17-6-9(18)11(19)7-4-8(15)10(12(20)21)16-5-7/h4-5,9,11,18-19H,6H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyLJNLKFBALAHSML-UHFFFAOYSA-N
MW346.77 g/mol
LogP1.35
Rot. Bonds5

About 3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid

3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid (PubChem CID 170832541) has the molecular formula C14H19ClN2O6 and a molecular weight of 346.77 g/mol. Its IUPAC name is 3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid
PubChem CID170832541
Molecular FormulaC14H19ClN2O6
Molecular Weight346.77 g/mol
Exact Mass346.09
IUPAC Name3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cnc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O6/c1-14(2,3)23-13(22)17-6-9(18)11(19)7-4-8(15)10(12(20)21)16-5-7/h4-5,9,11,18-19H,6H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyLJNLKFBALAHSML-UHFFFAOYSA-N
XLogP1.35
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
tert-butyl N-[3-(2-aminopyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170831631
5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid
CID 171885297
3-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylic acid
CID 171885219
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate
CID 170832490
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[3-[6-(dimethylamino)-3-pyridinyl]-2,3-dihydroxypropyl]carbamate
CID 170832092
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249
tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832220

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid (CID 170832541) is 3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)NCC(O)C(O)c1cnc(C(=O)O)c(Cl)c1.
What is the InChIKey of 3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid?
The InChIKey is LJNLKFBALAHSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O6/c1-14(2,3)23-13(22)17-6-9(18)11(19)7-4-8(15)10(12(20)21)16-5-7/h4-5,9,11,18-19H,6H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid?
3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid has a molecular weight of 346.77 g/mol, XLogP of 1.35, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170832541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).