(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid

C10H13NO4 — CID 94213234

IUPAC(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid
SMILESC[C@@H](NCc1cccc(O)c1O)C(=O)O
InChIInChI=1S/C10H13NO4/c1-6(10(14)15)11-5-7-3-2-4-8(12)9(7)13/h2-4,6,11-13H,5H2,1H3,(H,14,15)/t6-/m1/s1
InChIKeyYFMSSZCAHKVPMJ-ZCFIWIBFSA-N
MW211.22 g/mol
LogP0.66
Rot. Bonds4

About (2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid

(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid (PubChem CID 94213234) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid
PubChem CID94213234
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid
SMILESC[C@@H](NCc1cccc(O)c1O)C(=O)O
InChIInChI=1S/C10H13NO4/c1-6(10(14)15)11-5-7-3-2-4-8(12)9(7)13/h2-4,6,11-13H,5H2,1H3,(H,14,15)/t6-/m1/s1
InChIKeyYFMSSZCAHKVPMJ-ZCFIWIBFSA-N
XLogP0.66
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid
CID 102222171
(2R)-2-[[2-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 51690870
(2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]-N-methylpropanamide
CID 103923547
2-[(2-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 54959628
2-(quinolin-8-ylmethylamino)propanoic acid
CID 43467362
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
2-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide
CID 112568714
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 61318874
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 11096269
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 61499464

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid (CID 94213234) is (2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid is C[C@@H](NCc1cccc(O)c1O)C(=O)O.
What is the InChIKey of (2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid?
The InChIKey is YFMSSZCAHKVPMJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H13NO4/c1-6(10(14)15)11-5-7-3-2-4-8(12)9(7)13/h2-4,6,11-13H,5H2,1H3,(H,14,15)/t6-/m1/s1.
What are the key properties of (2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid?
(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 94213234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).