(2S)-2-azaniumyl-4-phenylbutanoate

C10H13NO2 — CID 6950300

IUPAC(2S)-2-azaniumyl-4-phenylbutanoate
SMILES[NH3+][C@@H](CCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
InChIKeyJTTHKOPSMAVJFE-VIFPVBQESA-N
MW179.22 g/mol
LogP-1.02
Rot. Bonds4

About (2S)-2-azaniumyl-4-phenylbutanoate

(2S)-2-azaniumyl-4-phenylbutanoate (PubChem CID 6950300) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-phenylbutanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-phenylbutanoate
PubChem CID6950300
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2S)-2-azaniumyl-4-phenylbutanoate
SMILES[NH3+][C@@H](CCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
InChIKeyJTTHKOPSMAVJFE-VIFPVBQESA-N
XLogP-1.02
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-phenylbutanoate?
The IUPAC name of (2S)-2-azaniumyl-4-phenylbutanoate (CID 6950300) is (2S)-2-azaniumyl-4-phenylbutanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-phenylbutanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-phenylbutanoate is [NH3+][C@@H](CCc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-phenylbutanoate?
The InChIKey is JTTHKOPSMAVJFE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-phenylbutanoate?
(2S)-2-azaniumyl-4-phenylbutanoate has a molecular weight of 179.22 g/mol, XLogP of -1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-phenylbutanoate is sourced from PubChem (CID 6950300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).