(2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid

C14H18N2O6S2 — CID 87568464

IUPAC(2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid
SMILESN[C@@H](CSSC[C@H](/N=C/Cc1ccc(O)cc1O)C(=O)O)C(=O)O
InChIInChI=1S/C14H18N2O6S2/c15-10(13(19)20)6-23-24-7-11(14(21)22)16-4-3-8-1-2-9(17)5-12(8)18/h1-2,4-5,10-11,17-18H,3,6-7,15H2,(H,19,20)(H,21,22)/b16-4+/t10-,11-/m0/s1
InChIKeyYKTJPDPZPXVUEP-QEGXLGTDSA-N
MW374.44 g/mol
LogP0.96
Rot. Bonds10

About (2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid

(2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid (PubChem CID 87568464) has the molecular formula C14H18N2O6S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid
PubChem CID87568464
Molecular FormulaC14H18N2O6S2
Molecular Weight374.44 g/mol
Exact Mass374.06
IUPAC Name(2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid
SMILESN[C@@H](CSSC[C@H](/N=C/Cc1ccc(O)cc1O)C(=O)O)C(=O)O
InChIInChI=1S/C14H18N2O6S2/c15-10(13(19)20)6-23-24-7-11(14(21)22)16-4-3-8-1-2-9(17)5-12(8)18/h1-2,4-5,10-11,17-18H,3,6-7,15H2,(H,19,20)(H,21,22)/b16-4+/t10-,11-/m0/s1
InChIKeyYKTJPDPZPXVUEP-QEGXLGTDSA-N
XLogP0.96
TPSA153.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid (CID 87568464) is (2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid is N[C@@H](CSSC[C@H](/N=C/Cc1ccc(O)cc1O)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid?
The InChIKey is YKTJPDPZPXVUEP-QEGXLGTDSA-N. The full InChI is InChI=1S/C14H18N2O6S2/c15-10(13(19)20)6-23-24-7-11(14(21)22)16-4-3-8-1-2-9(17)5-12(8)18/h1-2,4-5,10-11,17-18H,3,6-7,15H2,(H,19,20)(H,21,22)/b16-4+/t10-,11-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid?
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid has a molecular weight of 374.44 g/mol, XLogP of 0.96, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 87568464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).