2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid

C12H18N2O9S — CID 175207309

IUPAC2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
SMILESNC(CS(=O)(=O)O)C(=O)O.NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H11NO4.C3H7NO5S/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;4-2(3(5)6)1-10(7,8)9/h1-2,4,6,11-12H,3,10H2,(H,13,14);2H,1,4H2,(H,5,6)(H,7,8,9)
InChIKeyYMXZCQLXUDJBLM-UHFFFAOYSA-N
MW366.35 g/mol
LogP-1.66
Rot. Bonds6

About 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid

2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid (PubChem CID 175207309) has the molecular formula C12H18N2O9S and a molecular weight of 366.35 g/mol. Its IUPAC name is 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
PubChem CID175207309
Molecular FormulaC12H18N2O9S
Molecular Weight366.35 g/mol
Exact Mass366.07
IUPAC Name2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
SMILESNC(CS(=O)(=O)O)C(=O)O.NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H11NO4.C3H7NO5S/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;4-2(3(5)6)1-10(7,8)9/h1-2,4,6,11-12H,3,10H2,(H,13,14);2H,1,4H2,(H,5,6)(H,7,8,9)
InChIKeyYMXZCQLXUDJBLM-UHFFFAOYSA-N
XLogP-1.66
TPSA221.47 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.35
LogP ≤ 5-1.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
CID 174893743
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 146627663
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
(2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid
CID 54431451
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid?
The IUPAC name of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid (CID 175207309) is 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid.
What is the SMILES notation for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid?
The canonical SMILES for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid is NC(CS(=O)(=O)O)C(=O)O.NC(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid?
The InChIKey is YMXZCQLXUDJBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4.C3H7NO5S/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;4-2(3(5)6)1-10(7,8)9/h1-2,4,6,11-12H,3,10H2,(H,13,14);2H,1,4H2,(H,5,6)(H,7,8,9).
What are the key properties of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid?
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid has a molecular weight of 366.35 g/mol, XLogP of -1.66, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid is sourced from PubChem (CID 175207309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).