2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid

C14H18N2O6 — CID 155601076

IUPAC2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid
SMILES[2H]C[C@](N)(CO)C(=O)N1CC(Oc2cccc(O)c2C(=O)O)C1
InChIInChI=1S/C14H18N2O6/c1-14(15,7-17)13(21)16-5-8(6-16)22-10-4-2-3-9(18)11(10)12(19)20/h2-4,8,17-18H,5-7,15H2,1H3,(H,19,20)/t14-/m0/s1/i1D
InChIKeyCTPRCSVJJMARCE-VVKGUEAQSA-N
MW311.31 g/mol
LogP-0.61
Rot. Bonds6

About 2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid

2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid (PubChem CID 155601076) has the molecular formula C14H18N2O6 and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid
PubChem CID155601076
Molecular FormulaC14H18N2O6
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid
SMILES[2H]C[C@](N)(CO)C(=O)N1CC(Oc2cccc(O)c2C(=O)O)C1
InChIInChI=1S/C14H18N2O6/c1-14(15,7-17)13(21)16-5-8(6-16)22-10-4-2-3-9(18)11(10)12(19)20/h2-4,8,17-18H,5-7,15H2,1H3,(H,19,20)/t14-/m0/s1/i1D
InChIKeyCTPRCSVJJMARCE-VVKGUEAQSA-N
XLogP-0.61
TPSA133.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid with MolForge

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Related Compounds

6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 153354837
9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 167343747
disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)
CID 175784873
2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 155601035
2-hydroxy-6-[1-(2-piperidin-3-ylacetyl)azetidin-3-yl]oxybenzoic acid
CID 155601083
2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid
CID 155601073
2-hydroxy-6-[1-[2-[(2S)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 164883501
2-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid
CID 155601077
2-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid
CID 155601075
7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161148054
2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid
CID 155601036
2-amino-1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-cyclopropylpropan-1-one
CID 75483886

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid?
The IUPAC name of 2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid (CID 155601076) is 2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid.
What is the SMILES notation for 2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid?
The canonical SMILES for 2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid is [2H]C[C@](N)(CO)C(=O)N1CC(Oc2cccc(O)c2C(=O)O)C1.
What is the InChIKey of 2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid?
The InChIKey is CTPRCSVJJMARCE-VVKGUEAQSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-14(15,7-17)13(21)16-5-8(6-16)22-10-4-2-3-9(18)11(10)12(19)20/h2-4,8,17-18H,5-7,15H2,1H3,(H,19,20)/t14-/m0/s1/i1D.
What are the key properties of 2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid?
2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid has a molecular weight of 311.31 g/mol, XLogP of -0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid is sourced from PubChem (CID 155601076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).