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

C14H20ClN5O8S2 — CID 57299424

IUPAC(2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)NC(CCl)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2SC)C(=O)C1=O
InChIInChI=1S/C14H20ClN5O8S2/c1-3-18-4-5-19(12(24)11(18)23)14(25)16-7(6-15)9(21)17-8-10(22)20(13(8)29-2)30(26,27)28/h7-8,13H,3-6H2,1-2H3,(H,16,25)(H,17,21)(H,26,27,28)/t7?,8-,13-/m1/s1
InChIKeyBZFIPXGGHWZWPF-YMZGCZOASA-N
MW485.93 g/mol
LogP-2.19
Rot. Bonds7

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

(2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 57299424) has the molecular formula C14H20ClN5O8S2 and a molecular weight of 485.93 g/mol. Its IUPAC name is (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid
PubChem CID57299424
Molecular FormulaC14H20ClN5O8S2
Molecular Weight485.93 g/mol
Exact Mass485.04
IUPAC Name(2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)NC(CCl)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2SC)C(=O)C1=O
InChIInChI=1S/C14H20ClN5O8S2/c1-3-18-4-5-19(12(24)11(18)23)14(25)16-7(6-15)9(21)17-8-10(22)20(13(8)29-2)30(26,27)28/h7-8,13H,3-6H2,1-2H3,(H,16,25)(H,17,21)(H,26,27,28)/t7?,8-,13-/m1/s1
InChIKeyBZFIPXGGHWZWPF-YMZGCZOASA-N
XLogP-2.19
TPSA173.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 5-2.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (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) is (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid is CCN1CCN(C(=O)NC(CCl)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2SC)C(=O)C1=O.
What is the InChIKey of (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid?
The InChIKey is BZFIPXGGHWZWPF-YMZGCZOASA-N. The full InChI is InChI=1S/C14H20ClN5O8S2/c1-3-18-4-5-19(12(24)11(18)23)14(25)16-7(6-15)9(21)17-8-10(22)20(13(8)29-2)30(26,27)28/h7-8,13H,3-6H2,1-2H3,(H,16,25)(H,17,21)(H,26,27,28)/t7?,8-,13-/m1/s1.
What are the key properties of (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid?
(2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 485.93 g/mol, XLogP of -2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 57299424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).