(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate

C14H15NO2 — CID 29061426

IUPAC(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate
SMILES[NH3+]C[C@H](Cc1cccc2ccccc12)C(=O)[O-]
InChIInChI=1S/C14H15NO2/c15-9-12(14(16)17)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12H,8-9,15H2,(H,16,17)/t12-/m0/s1
InChIKeyKJCNFUSUQWTOIN-LBPRGKRZSA-N
MW229.28 g/mol
LogP-0.01
Rot. Bonds4

About (2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate

(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate (PubChem CID 29061426) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Name(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate
PubChem CID29061426
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate
SMILES[NH3+]C[C@H](Cc1cccc2ccccc12)C(=O)[O-]
InChIInChI=1S/C14H15NO2/c15-9-12(14(16)17)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12H,8-9,15H2,(H,16,17)/t12-/m0/s1
InChIKeyKJCNFUSUQWTOIN-LBPRGKRZSA-N
XLogP-0.01
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoate
CID 19933009
(3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate
CID 7168133
3-naphthalen-1-yl-2-oxopropanoate
CID 18448912
2-(aminomethyl)-N-ethyl-3-naphthalen-1-ylpropanamide
CID 62097513
2-(naphthalen-1-ylmethyl)-5-phenylpentanoic acid
CID 14600094
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoic acid
CID 169444867
(2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid
CID 18611834
2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid
CID 23212908
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate
CID 139753335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate?
The IUPAC name of (2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate (CID 29061426) is (2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for (2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate?
The canonical SMILES for (2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate is [NH3+]C[C@H](Cc1cccc2ccccc12)C(=O)[O-].
What is the InChIKey of (2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate?
The InChIKey is KJCNFUSUQWTOIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15NO2/c15-9-12(14(16)17)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12H,8-9,15H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate?
(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate has a molecular weight of 229.28 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 29061426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).