sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate

C15H22N5NaO8S2 — CID 70553442

IUPACsodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)N[C@H](CCSC)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C15H23N5O8S2.Na/c1-3-18-5-6-19(14(24)13(18)23)15(25)17-9(4-7-29-2)11(21)16-10-8-20(12(10)22)30(26,27)28;/h9-10H,3-8H2,1-2H3,(H,16,21)(H,17,25)(H,26,27,28);/q;+1/p-1/t9-,10?;/m1./s1
InChIKeyLVMXSYLXSMRZDF-UVUXOWFKSA-M
MW487.49 g/mol
LogP-5.70
Rot. Bonds8

About sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate

sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 70553442) has the molecular formula C15H22N5NaO8S2 and a molecular weight of 487.49 g/mol. Its IUPAC name is sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate
PubChem CID70553442
Molecular FormulaC15H22N5NaO8S2
Molecular Weight487.49 g/mol
Exact Mass487.08
IUPAC Namesodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)N[C@H](CCSC)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C15H23N5O8S2.Na/c1-3-18-5-6-19(14(24)13(18)23)15(25)17-9(4-7-29-2)11(21)16-10-8-20(12(10)22)30(26,27)28;/h9-10H,3-8H2,1-2H3,(H,16,21)(H,17,25)(H,26,27,28);/q;+1/p-1/t9-,10?;/m1./s1
InChIKeyLVMXSYLXSMRZDF-UVUXOWFKSA-M
XLogP-5.70
TPSA176.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 5-5.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate (CID 70553442) is sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate is CCN1CCN(C(=O)N[C@H](CCSC)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+].
What is the InChIKey of sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is LVMXSYLXSMRZDF-UVUXOWFKSA-M. The full InChI is InChI=1S/C15H23N5O8S2.Na/c1-3-18-5-6-19(14(24)13(18)23)15(25)17-9(4-7-29-2)11(21)16-10-8-20(12(10)22)30(26,27)28;/h9-10H,3-8H2,1-2H3,(H,16,21)(H,17,25)(H,26,27,28);/q;+1/p-1/t9-,10?;/m1./s1.
What are the key properties of sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate?
sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 487.49 g/mol, XLogP of -5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 70553442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).