(5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H20N2O5 — CID 11358073

IUPAC(5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C(C)(C)CCN)O[C@H]12
InChIInChI=1S/C13H20N2O5/c1-6(16)7-10(17)15-8(12(18)19)9(20-11(7)15)13(2,3)4-5-14/h6-7,11,16H,4-5,14H2,1-3H3,(H,18,19)/t6-,7+,11-/m1/s1
InChIKeyAVGFGTNNHZZEIA-PTZCXBDSSA-N
MW284.31 g/mol
LogP-0.15
Rot. Bonds5

About (5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11358073) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID11358073
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C(C)(C)CCN)O[C@H]12
InChIInChI=1S/C13H20N2O5/c1-6(16)7-10(17)15-8(12(18)19)9(20-11(7)15)13(2,3)4-5-14/h6-7,11,16H,4-5,14H2,1-3H3,(H,18,19)/t6-,7+,11-/m1/s1
InChIKeyAVGFGTNNHZZEIA-PTZCXBDSSA-N
XLogP-0.15
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23667945
potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23699172
(5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11348976
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
3-(2-aminoethylidene)-6-(1-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 152769197
4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10401743
(5R)-3-(2-amino-2-methylpropyl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70534611
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
3-(2-aminoethylsulfinylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13132548
3-(aminomethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54543764
(4R,5S,6S)-3-(1,3-diaminopropan-2-yloxy)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 139637339
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11358073) is (5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C(C)(C)CCN)O[C@H]12.
What is the InChIKey of (5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is AVGFGTNNHZZEIA-PTZCXBDSSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-6(16)7-10(17)15-8(12(18)19)9(20-11(7)15)13(2,3)4-5-14/h6-7,11,16H,4-5,14H2,1-3H3,(H,18,19)/t6-,7+,11-/m1/s1.
What are the key properties of (5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 11358073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).