(2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H20ClN3O4S — CID 70602238

IUPAC(2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)[C@]2(C)NC(=O)C(N)c2ccc(Cl)cc2)[C@H]1C(=O)O
InChIInChI=1S/C17H20ClN3O4S/c1-16(2)11(13(23)24)21-14(25)17(3,15(21)26-16)20-12(22)10(19)8-4-6-9(18)7-5-8/h4-7,10-11,15H,19H2,1-3H3,(H,20,22)(H,23,24)/t10?,11-,15+,17-/m0/s1
InChIKeyZEHIRLMPPYRARS-XVHYVJIESA-N
MW397.88 g/mol
LogP1.36
Rot. Bonds4

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

(2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70602238) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is (2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70602238
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name(2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)[C@]2(C)NC(=O)C(N)c2ccc(Cl)cc2)[C@H]1C(=O)O
InChIInChI=1S/C17H20ClN3O4S/c1-16(2)11(13(23)24)21-14(25)17(3,15(21)26-16)20-12(22)10(19)8-4-6-9(18)7-5-8/h4-7,10-11,15H,19H2,1-3H3,(H,20,22)(H,23,24)/t10?,11-,15+,17-/m0/s1
InChIKeyZEHIRLMPPYRARS-XVHYVJIESA-N
XLogP1.36
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54137920
(2S,5R)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54217831
(2S,5R)-6-[(2-amino-2-naphthalen-2-ylacetyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54318635
(2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602520
(2S,5R)-6-[[2-amino-2-(3-nitrophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54266521
(2S,5R)-6-[[2-amino-2-(2-nitrophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54532137
(2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22802194
(2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54215040
(2S,5R,6S)-6-[[2,6-di(propan-2-yl)benzoyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602924
(2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22802203
6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91987969
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70602238) is (2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2N(C(=O)[C@]2(C)NC(=O)C(N)c2ccc(Cl)cc2)[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ZEHIRLMPPYRARS-XVHYVJIESA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-16(2)11(13(23)24)21-14(25)17(3,15(21)26-16)20-12(22)10(19)8-4-6-9(18)7-5-8/h4-7,10-11,15H,19H2,1-3H3,(H,20,22)(H,23,24)/t10?,11-,15+,17-/m0/s1.
What are the key properties of (2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 397.88 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70602238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).