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

C12H16N2O6S2 — CID 88925483

IUPAC(2R)-3-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)N[C@@H](CSSC[C@H](NC(=O)C=C)C(=O)O)C(=O)O
InChIInChI=1S/C12H16N2O6S2/c1-3-9(15)13-7(11(17)18)5-21-22-6-8(12(19)20)14-10(16)4-2/h3-4,7-8H,1-2,5-6H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/t7-,8-/m0/s1
InChIKeyYZDWFQPPSSVWAG-YUMQZZPRSA-N
MW348.40 g/mol
LogP-0.12
Rot. Bonds11

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

(2R)-3-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid (PubChem CID 88925483) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2R)-3-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid
PubChem CID88925483
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC Name(2R)-3-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)N[C@@H](CSSC[C@H](NC(=O)C=C)C(=O)O)C(=O)O
InChIInChI=1S/C12H16N2O6S2/c1-3-9(15)13-7(11(17)18)5-21-22-6-8(12(19)20)14-10(16)4-2/h3-4,7-8H,1-2,5-6H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/t7-,8-/m0/s1
InChIKeyYZDWFQPPSSVWAG-YUMQZZPRSA-N
XLogP-0.12
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.12
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-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid?
The IUPAC name of (2R)-3-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid (CID 88925483) is (2R)-3-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid?
The canonical SMILES for (2R)-3-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid is C=CC(=O)N[C@@H](CSSC[C@H](NC(=O)C=C)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-3-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid?
The InChIKey is YZDWFQPPSSVWAG-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-3-9(15)13-7(11(17)18)5-21-22-6-8(12(19)20)14-10(16)4-2/h3-4,7-8H,1-2,5-6H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/t7-,8-/m0/s1.
What are the key properties of (2R)-3-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid?
(2R)-3-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid has a molecular weight of 348.40 g/mol, XLogP of -0.12, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-2-carboxy-2-(prop-2-enoylamino)ethyl]disulfanyl]-2-(prop-2-enoylamino)propanoic acid is sourced from PubChem (CID 88925483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).