(5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H16N2O6 — CID 102011005

IUPAC(5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C17H16N2O6/c1-25-17(24)10-8-11-13(15(21)19(11)14(10)16(22)23)18-12(20)7-9-5-3-2-4-6-9/h2-6,11,13H,7-8H2,1H3,(H,18,20)(H,22,23)/t11-,13+/m0/s1
InChIKeyYYLMUTUGTVAEAB-WCQYABFASA-N
MW344.32 g/mol
LogP-0.16
Rot. Bonds5

About (5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 102011005) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is (5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID102011005
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C17H16N2O6/c1-25-17(24)10-8-11-13(15(21)19(11)14(10)16(22)23)18-12(20)7-9-5-3-2-4-6-9/h2-6,11,13H,7-8H2,1H3,(H,18,20)(H,22,23)/t11-,13+/m0/s1
InChIKeyYYLMUTUGTVAEAB-WCQYABFASA-N
XLogP-0.16
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 100930463
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265891
(6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10551476
methyl (6R,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12784164
(6S,8R,9R)-4,5-dimethyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 57230372
(6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56620220
(6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid
CID 57075281
sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23670465
(6S)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22821354
(6S)-3-iodo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54287524
tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44513555
(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56621156

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 102011005) is (5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COC(=O)C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2C1.
What is the InChIKey of (5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is YYLMUTUGTVAEAB-WCQYABFASA-N. The full InChI is InChI=1S/C17H16N2O6/c1-25-17(24)10-8-11-13(15(21)19(11)14(10)16(22)23)18-12(20)7-9-5-3-2-4-6-9/h2-6,11,13H,7-8H2,1H3,(H,18,20)(H,22,23)/t11-,13+/m0/s1.
What are the key properties of (5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 344.32 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 102011005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).