(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid

C10H13NO5 — CID 70547377

IUPAC(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid
SMILESN[C@](CO)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H13NO5/c11-10(5-12,9(15)16)4-6-1-2-7(13)8(14)3-6/h1-3,12-14H,4-5,11H2,(H,15,16)/t10-/m0/s1
InChIKeyTUPNQRMLBGTSMN-JTQLQIEISA-N
MW227.22 g/mol
LogP-0.59
Rot. Bonds4

About (2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid

(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid (PubChem CID 70547377) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is (2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid
PubChem CID70547377
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid
SMILESN[C@](CO)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H13NO5/c11-10(5-12,9(15)16)4-6-1-2-7(13)8(14)3-6/h1-3,12-14H,4-5,11H2,(H,15,16)/t10-/m0/s1
InChIKeyTUPNQRMLBGTSMN-JTQLQIEISA-N
XLogP-0.59
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 141406892
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
CID 23724779
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate
CID 23724778
2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid
CID 175403852
dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 165103444
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-methylhydrazinyl)propanoic acid
CID 155747955
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204
(3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid
CID 67576357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid (CID 70547377) is (2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid is N[C@](CO)(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid?
The InChIKey is TUPNQRMLBGTSMN-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13NO5/c11-10(5-12,9(15)16)4-6-1-2-7(13)8(14)3-6/h1-3,12-14H,4-5,11H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid?
(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.59, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 70547377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).