(2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C14H20N2O6S2 — CID 70021749

IUPAC(2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@]1(C(=O)O)C(=O)CCSCCC(=O)O
InChIInChI=1S/C14H20N2O6S2/c1-13(2)14(12(21)22,16-10(20)9(15)11(16)24-13)7(17)3-5-23-6-4-8(18)19/h9,11H,3-6,15H2,1-2H3,(H,18,19)(H,21,22)/t9-,11-,14+/m1/s1
InChIKeyLYZKAXXFXSCSOY-UDZFHETQSA-N
MW376.46 g/mol
LogP-0.00
Rot. Bonds8

About (2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70021749) has the molecular formula C14H20N2O6S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70021749
Molecular FormulaC14H20N2O6S2
Molecular Weight376.46 g/mol
Exact Mass376.08
IUPAC Name(2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@]1(C(=O)O)C(=O)CCSCCC(=O)O
InChIInChI=1S/C14H20N2O6S2/c1-13(2)14(12(21)22,16-10(20)9(15)11(16)24-13)7(17)3-5-23-6-4-8(18)19/h9,11H,3-6,15H2,1-2H3,(H,18,19)(H,21,22)/t9-,11-,14+/m1/s1
InChIKeyLYZKAXXFXSCSOY-UDZFHETQSA-N
XLogP-0.00
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70021749) is (2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@]1(C(=O)O)C(=O)CCSCCC(=O)O.
What is the InChIKey of (2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is LYZKAXXFXSCSOY-UDZFHETQSA-N. The full InChI is InChI=1S/C14H20N2O6S2/c1-13(2)14(12(21)22,16-10(20)9(15)11(16)24-13)7(17)3-5-23-6-4-8(18)19/h9,11H,3-6,15H2,1-2H3,(H,18,19)(H,21,22)/t9-,11-,14+/m1/s1.
What are the key properties of (2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 376.46 g/mol, XLogP of -0.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-amino-2-[3-(2-carboxyethylsulfanyl)propanoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70021749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).