(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid

C8H9NO4 — CID 5310986

IUPAC(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
SMILESN[C@H](C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H9NO4/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
InChIKeyZBWTWPZGSGMRTG-ZETCQYMHSA-N
MW183.16 g/mol
LogP0.18
Rot. Bonds2

About (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid

(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid (PubChem CID 5310986) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
PubChem CID5310986
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
SMILESN[C@H](C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H9NO4/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
InChIKeyZBWTWPZGSGMRTG-ZETCQYMHSA-N
XLogP0.18
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid
CID 11401421
(2R)-2-amino-2-(4-hydroxy-3-methylphenyl)acetic acid
CID 130654274
2-amino-2-(4-hydroxy-3-iodophenyl)acetic acid
CID 24349
sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride
CID 173371497
(2S,3R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
CID 86582933
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
(2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid
CID 163585625
2-amino-2-[5-(difluoromethyl)-2-hydroxyphenyl]acetic acid
CID 84682427
2-amino-2-(3,4-difluorophenyl)acetic acid;hydrochloride
CID 24730258
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 11537018
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 25127519
5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid
CID 66512999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid (CID 5310986) is (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid is N[C@H](C(=O)O)c1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid?
The InChIKey is ZBWTWPZGSGMRTG-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid?
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid has a molecular weight of 183.16 g/mol, XLogP of 0.18, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid is sourced from PubChem (CID 5310986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).