(1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate

C13H14N3O6S- — CID 91930875

IUPAC(1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
SMILESNC(C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C13H15N3O6S/c14-10(7-1-3-8(17)4-2-7)12(18)15-6-5-9-11(15)13(19)16(9)23(20,21)22/h1-4,9-11,17H,5-6,14H2,(H,20,21,22)/p-1/t9-,10?,11+/m1/s1
InChIKeyNQTZUGXGGNMKFH-FBKFWFMHSA-M
MW340.34 g/mol
LogP-1.34
Rot. Bonds3

About (1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate

(1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate (PubChem CID 91930875) has the molecular formula C13H14N3O6S- and a molecular weight of 340.34 g/mol. Its IUPAC name is (1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate.

Molecular Properties

Compound Name(1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
PubChem CID91930875
Molecular FormulaC13H14N3O6S-
Molecular Weight340.34 g/mol
Exact Mass340.06
IUPAC Name(1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
SMILESNC(C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C13H15N3O6S/c14-10(7-1-3-8(17)4-2-7)12(18)15-6-5-9-11(15)13(19)16(9)23(20,21)22/h1-4,9-11,17H,5-6,14H2,(H,20,21,22)/p-1/t9-,10?,11+/m1/s1
InChIKeyNQTZUGXGGNMKFH-FBKFWFMHSA-M
XLogP-1.34
TPSA144.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
CID 139980584
1-(2-amino-2-phenylacetyl)-2-methylpiperidine-4-carboxylic acid
CID 106742931
1-[2-amino-2-(4-methylphenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 106312511
1-(2-amino-2-phenylacetyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369260
2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone
CID 60945116
(2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone
CID 104897452
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-(4-methylphenyl)ethanone
CID 106312449
(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;4-methylbenzenesulfonic acid
CID 44624198
2-amino-1-(2-methylpiperidin-1-yl)-2-phenylethanone
CID 24694891
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-phenylethanone
CID 117045936
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 61409346
(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-2-phenylethanone
CID 61164920

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The IUPAC name of (1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate (CID 91930875) is (1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate.
What is the SMILES notation for (1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The canonical SMILES for (1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate is NC(C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-])c1ccc(O)cc1.
What is the InChIKey of (1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The InChIKey is NQTZUGXGGNMKFH-FBKFWFMHSA-M. The full InChI is InChI=1S/C13H15N3O6S/c14-10(7-1-3-8(17)4-2-7)12(18)15-6-5-9-11(15)13(19)16(9)23(20,21)22/h1-4,9-11,17H,5-6,14H2,(H,20,21,22)/p-1/t9-,10?,11+/m1/s1.
What are the key properties of (1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
(1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate has a molecular weight of 340.34 g/mol, XLogP of -1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[2-amino-2-(4-hydroxyphenyl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate is sourced from PubChem (CID 91930875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).