(2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid

C14H20N2O6S2 — CID 90822002

IUPAC(2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid
SMILESC=C(C)C(=O)NC(CSSC[C@H](NC(=O)C(=C)C)C(=O)O)C(=O)O
InChIInChI=1S/C14H20N2O6S2/c1-7(2)11(17)15-9(13(19)20)5-23-24-6-10(14(21)22)16-12(18)8(3)4/h9-10H,1,3,5-6H2,2,4H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t9-,10?/m0/s1
InChIKeyUODNLUWMPIETGN-RGURZIINSA-N
MW376.46 g/mol
LogP0.66
Rot. Bonds11

About (2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid

(2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid (PubChem CID 90822002) has the molecular formula C14H20N2O6S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid
PubChem CID90822002
Molecular FormulaC14H20N2O6S2
Molecular Weight376.46 g/mol
Exact Mass376.08
IUPAC Name(2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid
SMILESC=C(C)C(=O)NC(CSSC[C@H](NC(=O)C(=C)C)C(=O)O)C(=O)O
InChIInChI=1S/C14H20N2O6S2/c1-7(2)11(17)15-9(13(19)20)5-23-24-6-10(14(21)22)16-12(18)8(3)4/h9-10H,1,3,5-6H2,2,4H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t9-,10?/m0/s1
InChIKeyUODNLUWMPIETGN-RGURZIINSA-N
XLogP0.66
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid?
The IUPAC name of (2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid (CID 90822002) is (2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid?
The canonical SMILES for (2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid is C=C(C)C(=O)NC(CSSC[C@H](NC(=O)C(=C)C)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid?
The InChIKey is UODNLUWMPIETGN-RGURZIINSA-N. The full InChI is InChI=1S/C14H20N2O6S2/c1-7(2)11(17)15-9(13(19)20)5-23-24-6-10(14(21)22)16-12(18)8(3)4/h9-10H,1,3,5-6H2,2,4H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t9-,10?/m0/s1.
What are the key properties of (2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid?
(2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid has a molecular weight of 376.46 g/mol, XLogP of 0.66, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid is sourced from PubChem (CID 90822002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).