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

C13H18ClN5O8S — CID 70554586

IUPAC3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)NC(C)(Cl)C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O
InChIInChI=1S/C13H18ClN5O8S/c1-3-17-4-5-18(10(22)9(17)21)12(24)16-13(2,14)11(23)15-7-6-19(8(7)20)28(25,26)27/h7H,3-6H2,1-2H3,(H,15,23)(H,16,24)(H,25,26,27)
InChIKeyMIQZKBDRCPJTAM-UHFFFAOYSA-N
MW439.83 g/mol
LogP-2.53
Rot. Bonds5

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

3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 70554586) has the molecular formula C13H18ClN5O8S and a molecular weight of 439.83 g/mol. Its IUPAC name is 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID70554586
Molecular FormulaC13H18ClN5O8S
Molecular Weight439.83 g/mol
Exact Mass439.06
IUPAC Name3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)NC(C)(Cl)C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O
InChIInChI=1S/C13H18ClN5O8S/c1-3-17-4-5-18(10(22)9(17)21)12(24)16-13(2,14)11(23)15-7-6-19(8(7)20)28(25,26)27/h7H,3-6H2,1-2H3,(H,15,23)(H,16,24)(H,25,26,27)
InChIKeyMIQZKBDRCPJTAM-UHFFFAOYSA-N
XLogP-2.53
TPSA173.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 5-2.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 70554586) is 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid is CCN1CCN(C(=O)NC(C)(Cl)C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O.
What is the InChIKey of 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is MIQZKBDRCPJTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O8S/c1-3-17-4-5-18(10(22)9(17)21)12(24)16-13(2,14)11(23)15-7-6-19(8(7)20)28(25,26)27/h7H,3-6H2,1-2H3,(H,15,23)(H,16,24)(H,25,26,27).
What are the key properties of 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid?
3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 439.83 g/mol, XLogP of -2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 70554586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).