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

C15H22N5NaO8S2 — CID 159211434

IUPACsodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)N(C(=O)[C@H](N)CCSC)C2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C15H23N5O8S2.Na/c1-3-17-5-6-18(14(24)13(17)23)15(25)20(11(21)9(16)4-7-29-2)10-8-19(12(10)22)30(26,27)28;/h9-10H,3-8,16H2,1-2H3,(H,26,27,28);/q;+1/p-1/t9-,10?;/m1./s1
InChIKeyKQNRKTRRBFOTNX-UVUXOWFKSA-M
MW487.49 g/mol
LogP-5.62
Rot. Bonds7

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

sodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate (PubChem CID 159211434) has the molecular formula C15H22N5NaO8S2 and a molecular weight of 487.49 g/mol. Its IUPAC name is sodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
PubChem CID159211434
Molecular FormulaC15H22N5NaO8S2
Molecular Weight487.49 g/mol
Exact Mass487.08
IUPAC Namesodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)N(C(=O)[C@H](N)CCSC)C2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C15H23N5O8S2.Na/c1-3-17-5-6-18(14(24)13(17)23)15(25)20(11(21)9(16)4-7-29-2)10-8-19(12(10)22)30(26,27)28;/h9-10H,3-8,16H2,1-2H3,(H,26,27,28);/q;+1/p-1/t9-,10?;/m1./s1
InChIKeyKQNRKTRRBFOTNX-UVUXOWFKSA-M
XLogP-5.62
TPSA181.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 5-5.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate
CID 70419283
sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate
CID 70553442
4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide
CID 70578634
sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate
CID 70580797
Sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate
CID 88773775
sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
CID 161390981
3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 70553443
3-[[2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 88773776
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid
CID 159211435

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate (CID 159211434) is sodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate is CCN1CCN(C(=O)N(C(=O)[C@H](N)CCSC)C2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+].
What is the InChIKey of sodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is KQNRKTRRBFOTNX-UVUXOWFKSA-M. The full InChI is InChI=1S/C15H23N5O8S2.Na/c1-3-17-5-6-18(14(24)13(17)23)15(25)20(11(21)9(16)4-7-29-2)10-8-19(12(10)22)30(26,27)28;/h9-10H,3-8,16H2,1-2H3,(H,26,27,28);/q;+1/p-1/t9-,10?;/m1./s1.
What are the key properties of sodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate?
sodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 487.49 g/mol, XLogP of -5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 159211434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).