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

C19H21ClN2O6S — CID 108797051

IUPAC(2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)CCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C19H21ClN2O6S/c1-19(2)15(18(26)27)22-16(25)14(17(22)29-19)21-13(24)7-5-11(23)10-8-9(20)4-6-12(10)28-3/h4,6,8,14-15,17H,5,7H2,1-3H3,(H,21,24)(H,26,27)/t14-,15+,17-/m1/s1
InChIKeyBOFKLPZTNYMSBD-HLLBOEOZSA-N
MW440.91 g/mol
LogP1.94
Rot. Bonds7

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

(2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 108797051) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID108797051
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Name(2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)CCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C19H21ClN2O6S/c1-19(2)15(18(26)27)22-16(25)14(17(22)29-19)21-13(24)7-5-11(23)10-8-9(20)4-6-12(10)28-3/h4,6,8,14-15,17H,5,7H2,1-3H3,(H,21,24)(H,26,27)/t14-,15+,17-/m1/s1
InChIKeyBOFKLPZTNYMSBD-HLLBOEOZSA-N
XLogP1.94
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-6-[(4-methoxy-4-oxobutanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797573
methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20534611
(2S,5R,6S)-6-[[2-(4-hydroxyphenoxy)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13051369
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70421999
potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride;zinc
CID 173413182
(2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70588190
3,3-dimethyl-7-oxo-6-[(2-triethylsilylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23266708
(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70217095
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-pyridin-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54333091
CID 6331714
CID 6331714
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 108797051) is (2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-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-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1ccc(Cl)cc1C(=O)CCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BOFKLPZTNYMSBD-HLLBOEOZSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-19(2)15(18(26)27)22-16(25)14(17(22)29-19)21-13(24)7-5-11(23)10-8-9(20)4-6-12(10)28-3/h4,6,8,14-15,17H,5,7H2,1-3H3,(H,21,24)(H,26,27)/t14-,15+,17-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 440.91 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 108797051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).