bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid

C21H29N3O8S — CID 146277960

IUPACbis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid
SMILESNC(CS)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/2C9H11NO3.C3H7NO2S/c2*10-8(9(12)13)5-6-1-3-7(11)4-2-6;4-2(1-7)3(5)6/h2*1-4,8,11H,5,10H2,(H,12,13);2,7H,1,4H2,(H,5,6)
InChIKeyIJNLTPXQMZLPSV-UHFFFAOYSA-N
MW483.54 g/mol
LogP0.02
Rot. Bonds8

About bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid

bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid (PubChem CID 146277960) has the molecular formula C21H29N3O8S and a molecular weight of 483.54 g/mol. Its IUPAC name is bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Namebis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid
PubChem CID146277960
Molecular FormulaC21H29N3O8S
Molecular Weight483.54 g/mol
Exact Mass483.17
IUPAC Namebis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid
SMILESNC(CS)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/2C9H11NO3.C3H7NO2S/c2*10-8(9(12)13)5-6-1-3-7(11)4-2-6;4-2(1-7)3(5)6/h2*1-4,8,11H,5,10H2,(H,12,13);2,7H,1,4H2,(H,5,6)
InChIKeyIJNLTPXQMZLPSV-UHFFFAOYSA-N
XLogP0.02
TPSA230.42 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 50.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid
CID 174727154
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid?
The IUPAC name of bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid (CID 146277960) is bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid.
What is the SMILES notation for bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid?
The canonical SMILES for bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid is NC(CS)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid?
The InChIKey is IJNLTPXQMZLPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11NO3.C3H7NO2S/c2*10-8(9(12)13)5-6-1-3-7(11)4-2-6;4-2(1-7)3(5)6/h2*1-4,8,11H,5,10H2,(H,12,13);2,7H,1,4H2,(H,5,6).
What are the key properties of bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid?
bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid has a molecular weight of 483.54 g/mol, XLogP of 0.02, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid is sourced from PubChem (CID 146277960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).