(2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate

C10H13NO3 — CID 86289482

IUPAC(2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate
SMILESCc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O
InChIInChI=1S/C10H13NO3/c1-6-4-7(2-3-9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyMQHLULPKDLJASZ-QMMMGPOBSA-N
MW195.22 g/mol
LogP-1.40
Rot. Bonds3

About (2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate

(2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate (PubChem CID 86289482) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate
PubChem CID86289482
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate
SMILESCc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O
InChIInChI=1S/C10H13NO3/c1-6-4-7(2-3-9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyMQHLULPKDLJASZ-QMMMGPOBSA-N
XLogP-1.40
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate (CID 86289482) is (2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate is Cc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O.
What is the InChIKey of (2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate?
The InChIKey is MQHLULPKDLJASZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6-4-7(2-3-9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate?
(2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate has a molecular weight of 195.22 g/mol, XLogP of -1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate is sourced from PubChem (CID 86289482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).