(2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate

C10H13NO3 — CID 6950203

IUPAC(2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1
InChIInChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyGEYBMYRBIABFTA-VIFPVBQESA-N
MW195.22 g/mol
LogP-1.40
Rot. Bonds4

About (2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate

(2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate (PubChem CID 6950203) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate
PubChem CID6950203
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1
InChIInChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyGEYBMYRBIABFTA-VIFPVBQESA-N
XLogP-1.40
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate (CID 6950203) is (2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate is COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1.
What is the InChIKey of (2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate?
The InChIKey is GEYBMYRBIABFTA-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate?
(2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate has a molecular weight of 195.22 g/mol, XLogP of -1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 6950203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).