propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate

C13H19NO5 — CID 139661090

IUPACpropan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
SMILESCN[C@H](C(=O)OC(C)C)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO5/c1-7(2)19-13(18)11(14-3)12(17)8-4-5-9(15)10(16)6-8/h4-7,11-12,14-17H,1-3H3/t11-,12?/m0/s1
InChIKeyYIKVNYWOHVNNDG-PXYINDEMSA-N
MW269.30 g/mol
LogP0.67
Rot. Bonds5

About propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate

propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate (PubChem CID 139661090) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
PubChem CID139661090
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namepropan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
SMILESCN[C@H](C(=O)OC(C)C)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO5/c1-7(2)19-13(18)11(14-3)12(17)8-4-5-9(15)10(16)6-8/h4-7,11-12,14-17H,1-3H3/t11-,12?/m0/s1
InChIKeyYIKVNYWOHVNNDG-PXYINDEMSA-N
XLogP0.67
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate?
The IUPAC name of propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate (CID 139661090) is propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate.
What is the SMILES notation for propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate?
The canonical SMILES for propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate is CN[C@H](C(=O)OC(C)C)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate?
The InChIKey is YIKVNYWOHVNNDG-PXYINDEMSA-N. The full InChI is InChI=1S/C13H19NO5/c1-7(2)19-13(18)11(14-3)12(17)8-4-5-9(15)10(16)6-8/h4-7,11-12,14-17H,1-3H3/t11-,12?/m0/s1.
What are the key properties of propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate?
propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate has a molecular weight of 269.30 g/mol, XLogP of 0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate is sourced from PubChem (CID 139661090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).