(3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid

C8H13N3O3S — CID 174177527

IUPAC(3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESCS/C(N)=N\CC[C@H]1C(=O)NC1C(=O)O
InChIInChI=1S/C8H13N3O3S/c1-15-8(9)10-3-2-4-5(7(13)14)11-6(4)12/h4-5H,2-3H2,1H3,(H2,9,10)(H,11,12)(H,13,14)/t4-,5?/m1/s1
InChIKeyFUUZOXBINGBLRA-CNZKWPKMSA-N
MW231.28 g/mol
LogP-0.75
Rot. Bonds4

About (3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid

(3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 174177527) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is (3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID174177527
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name(3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESCS/C(N)=N\CC[C@H]1C(=O)NC1C(=O)O
InChIInChI=1S/C8H13N3O3S/c1-15-8(9)10-3-2-4-5(7(13)14)11-6(4)12/h4-5H,2-3H2,1H3,(H2,9,10)(H,11,12)(H,13,14)/t4-,5?/m1/s1
InChIKeyFUUZOXBINGBLRA-CNZKWPKMSA-N
XLogP-0.75
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid (CID 174177527) is (3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid is CS/C(N)=N\CC[C@H]1C(=O)NC1C(=O)O.
What is the InChIKey of (3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is FUUZOXBINGBLRA-CNZKWPKMSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-15-8(9)10-3-2-4-5(7(13)14)11-6(4)12/h4-5H,2-3H2,1H3,(H2,9,10)(H,11,12)(H,13,14)/t4-,5?/m1/s1.
What are the key properties of (3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid?
(3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 231.28 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 174177527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).