(2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate

C13H13NO3 — CID 40787446

IUPAC(2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate
SMILES[NH3+][C@H](c1cccc2ccccc12)[C@@H](O)C(=O)[O-]
InChIInChI=1S/C13H13NO3/c14-11(12(15)13(16)17)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12,15H,14H2,(H,16,17)/t11-,12-/m1/s1
InChIKeyJWGUPWBKDSQFQO-VXGBXAGGSA-N
MW231.25 g/mol
LogP-0.77
Rot. Bonds3

About (2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate

(2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate (PubChem CID 40787446) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Name(2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate
PubChem CID40787446
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate
SMILES[NH3+][C@H](c1cccc2ccccc12)[C@@H](O)C(=O)[O-]
InChIInChI=1S/C13H13NO3/c14-11(12(15)13(16)17)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12,15H,14H2,(H,16,17)/t11-,12-/m1/s1
InChIKeyJWGUPWBKDSQFQO-VXGBXAGGSA-N
XLogP-0.77
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729
1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one
CID 102281218
2,3-dihydroxybutanedioic acid;(1R)-1-naphthalen-1-ylethanamine
CID 158376535
2-naphthalen-1-ylpentanoate
CID 154825316
sodium (E)-2-naphthalen-1-ylhex-4-enoate
CID 23665576
methyl 2-hydroxy-3-naphthalen-1-ylbutanoate
CID 66289635
(1S)-2-chloro-1-naphthalen-1-ylethanol
CID 68839318
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
methyl (4S)-4-amino-4-naphthalen-1-ylbutanoate
CID 7145124
3-methoxy-2-naphthalen-1-ylpropanoic acid
CID 84752957
3-naphthalen-1-ylbutanoic acid
CID 43211329

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate?
The IUPAC name of (2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate (CID 40787446) is (2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for (2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate?
The canonical SMILES for (2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate is [NH3+][C@H](c1cccc2ccccc12)[C@@H](O)C(=O)[O-].
What is the InChIKey of (2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate?
The InChIKey is JWGUPWBKDSQFQO-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H13NO3/c14-11(12(15)13(16)17)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12,15H,14H2,(H,16,17)/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate?
(2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate has a molecular weight of 231.25 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 40787446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).