(2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid

C15H18N2O8S2 — CID 100935549

IUPAC(2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid
SMILESN[C@H](CSc1cc(/C=C/C(=O)O)c(SC[C@@H](N)C(=O)O)c(O)c1O)C(=O)O
InChIInChI=1S/C15H18N2O8S2/c16-7(14(22)23)4-26-9-3-6(1-2-10(18)19)13(12(21)11(9)20)27-5-8(17)15(24)25/h1-3,7-8,20-21H,4-5,16-17H2,(H,18,19)(H,22,23)(H,24,25)/b2-1+/t7-,8-/m1/s1
InChIKeyYORLLTCQOBHLHS-XLNBVVSQSA-N
MW418.45 g/mol
LogP0.20
Rot. Bonds10

About (2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid

(2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid (PubChem CID 100935549) has the molecular formula C15H18N2O8S2 and a molecular weight of 418.45 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid
PubChem CID100935549
Molecular FormulaC15H18N2O8S2
Molecular Weight418.45 g/mol
Exact Mass418.05
IUPAC Name(2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid
SMILESN[C@H](CSc1cc(/C=C/C(=O)O)c(SC[C@@H](N)C(=O)O)c(O)c1O)C(=O)O
InChIInChI=1S/C15H18N2O8S2/c16-7(14(22)23)4-26-9-3-6(1-2-10(18)19)13(12(21)11(9)20)27-5-8(17)15(24)25/h1-3,7-8,20-21H,4-5,16-17H2,(H,18,19)(H,22,23)(H,24,25)/b2-1+/t7-,8-/m1/s1
InChIKeyYORLLTCQOBHLHS-XLNBVVSQSA-N
XLogP0.20
TPSA204.40 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 50.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid (CID 100935549) is (2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid is N[C@H](CSc1cc(/C=C/C(=O)O)c(SC[C@@H](N)C(=O)O)c(O)c1O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid?
The InChIKey is YORLLTCQOBHLHS-XLNBVVSQSA-N. The full InChI is InChI=1S/C15H18N2O8S2/c16-7(14(22)23)4-26-9-3-6(1-2-10(18)19)13(12(21)11(9)20)27-5-8(17)15(24)25/h1-3,7-8,20-21H,4-5,16-17H2,(H,18,19)(H,22,23)(H,24,25)/b2-1+/t7-,8-/m1/s1.
What are the key properties of (2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid?
(2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid has a molecular weight of 418.45 g/mol, XLogP of 0.20, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]sulfanylpropanoic acid is sourced from PubChem (CID 100935549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).