3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid

C14H20N2O7S2 — CID 140533933

IUPAC3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid
SMILESCC(NC(O)(CSSCC(N)C(=O)O)C(=O)O)c1cc(O)ccc1O
InChIInChI=1S/C14H20N2O7S2/c1-7(9-4-8(17)2-3-11(9)18)16-14(23,13(21)22)6-25-24-5-10(15)12(19)20/h2-4,7,10,16-18,23H,5-6,15H2,1H3,(H,19,20)(H,21,22)
InChIKeyLIGQVICAWTTYES-UHFFFAOYSA-N
MW392.46 g/mol
LogP0.31
Rot. Bonds10

About 3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid

3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid (PubChem CID 140533933) has the molecular formula C14H20N2O7S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid
PubChem CID140533933
Molecular FormulaC14H20N2O7S2
Molecular Weight392.46 g/mol
Exact Mass392.07
IUPAC Name3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid
SMILESCC(NC(O)(CSSCC(N)C(=O)O)C(=O)O)c1cc(O)ccc1O
InChIInChI=1S/C14H20N2O7S2/c1-7(9-4-8(17)2-3-11(9)18)16-14(23,13(21)22)6-25-24-5-10(15)12(19)20/h2-4,7,10,16-18,23H,5-6,15H2,1H3,(H,19,20)(H,21,22)
InChIKeyLIGQVICAWTTYES-UHFFFAOYSA-N
XLogP0.31
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 50.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid
CID 65055932
2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpropanamide
CID 61210705
2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid
CID 174512800
2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol
CID 87462406
2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43731188
2-[1-[(2-hydroxy-2-methylpropyl)amino]ethyl]benzene-1,4-diol
CID 65102724
N-tert-butyl-2-[1-(2,5-dihydroxyphenyl)ethylamino]acetamide
CID 115356029
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid
CID 87568464
2-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
CID 87462783
3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
(2S)-2-(2,5-dihydroxyanilino)propanoic acid
CID 69405550
3-(2,5-dihydroxyphenyl)-2-hydrazinyl-2-methylpentanoic acid
CID 166652499

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid (CID 140533933) is 3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid is CC(NC(O)(CSSCC(N)C(=O)O)C(=O)O)c1cc(O)ccc1O.
What is the InChIKey of 3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid?
The InChIKey is LIGQVICAWTTYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O7S2/c1-7(9-4-8(17)2-3-11(9)18)16-14(23,13(21)22)6-25-24-5-10(15)12(19)20/h2-4,7,10,16-18,23H,5-6,15H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid?
3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid has a molecular weight of 392.46 g/mol, XLogP of 0.31, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 140533933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).