(5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C10H14N2O4S — CID 70601945

IUPAC(5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)NC1(C(=O)O)N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C10H14N2O4S/c1-5(13)11-10(8(15)16)9(2,3)17-7-4-6(14)12(7)10/h7H,4H2,1-3H3,(H,11,13)(H,15,16)/t7-,10?/m1/s1
InChIKeyABCMHKHGBQFJRU-PVSHWOEXSA-N
MW258.30 g/mol
LogP-0.01
Rot. Bonds2

About (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70601945) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70601945
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name(5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)NC1(C(=O)O)N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C10H14N2O4S/c1-5(13)11-10(8(15)16)9(2,3)17-7-4-6(14)12(7)10/h7H,4H2,1-3H3,(H,11,13)(H,15,16)/t7-,10?/m1/s1
InChIKeyABCMHKHGBQFJRU-PVSHWOEXSA-N
XLogP-0.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

6-Aminopenicillanic acid
CID 11082
Hypericum
CID 9548591
Butylmercaptomethylpenicillin
CID 201537
Rit 2214
CID 198349
6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
CID 162
(5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12228590
6-(2-Amino-2-methylpropionamido)penicillanic acid
CID 258057
(2S,5S,6S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 7061086
sodium (2S)-3,3-dimethyl-7-oxo-6-(propan-2-ylcarbamoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 44457962
(2S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12228591
(2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 3246313
(2S,5R,6S)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 7017980

Frequently Asked Questions

What is the IUPAC name of (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70601945) is (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)NC1(C(=O)O)N2C(=O)C[C@H]2SC1(C)C.
What is the InChIKey of (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ABCMHKHGBQFJRU-PVSHWOEXSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-5(13)11-10(8(15)16)9(2,3)17-7-4-6(14)12(7)10/h7H,4H2,1-3H3,(H,11,13)(H,15,16)/t7-,10?/m1/s1.
What are the key properties of (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70601945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).