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

C15H23N5O8S2 — CID 159211435

IUPAC3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)N(C(=O)[C@H](N)CCSC)C2CN(S(=O)(=O)O)C2=O)C(=O)C1=O
InChIInChI=1S/C15H23N5O8S2/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)/t9-,10?/m1/s1
InChIKeyHBJCXZPFKWZOBX-YHMJZVADSA-N
MW465.51 g/mol
LogP-2.28
Rot. Bonds7

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

3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 159211435) has the molecular formula C15H23N5O8S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID159211435
Molecular FormulaC15H23N5O8S2
Molecular Weight465.51 g/mol
Exact Mass465.10
IUPAC Name3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)N(C(=O)[C@H](N)CCSC)C2CN(S(=O)(=O)O)C2=O)C(=O)C1=O
InChIInChI=1S/C15H23N5O8S2/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)/t9-,10?/m1/s1
InChIKeyHBJCXZPFKWZOBX-YHMJZVADSA-N
XLogP-2.28
TPSA178.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 5-2.28
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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Related Compounds

(2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid
CID 57299424
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-[[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-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
CID 159211434
3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 70553443
3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 70580798
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-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid
CID 161390982

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid (CID 159211435) is 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid is CCN1CCN(C(=O)N(C(=O)[C@H](N)CCSC)C2CN(S(=O)(=O)O)C2=O)C(=O)C1=O.
What is the InChIKey of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is HBJCXZPFKWZOBX-YHMJZVADSA-N. The full InChI is InChI=1S/C15H23N5O8S2/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)/t9-,10?/m1/s1.
What are the key properties of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid?
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 465.51 g/mol, XLogP of -2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 159211435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).