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

C16H19N3O5S — CID 91138301

IUPAC(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES[2H][C@@]1(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccc(O)cc3)[C@H]2SC1(C)C
InChIInChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9?,10-,11+,14-/m1/s1/i11D
InChIKeyLSQZJLSUYDQPKJ-YNXCBKKSSA-N
MW366.42 g/mol
LogP0.02
Rot. Bonds4

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

(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 91138301) has the molecular formula C16H19N3O5S and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID91138301
Molecular FormulaC16H19N3O5S
Molecular Weight366.42 g/mol
Exact Mass366.11
IUPAC Name(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES[2H][C@@]1(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccc(O)cc3)[C@H]2SC1(C)C
InChIInChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9?,10-,11+,14-/m1/s1/i11D
InChIKeyLSQZJLSUYDQPKJ-YNXCBKKSSA-N
XLogP0.02
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-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-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;λ2-plumbane
CID 173200077
actinium;(2R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59047659
(2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;N,N-diethylethanamine
CID 173446599
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;piperazine
CID 118112482
sodium (2R,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135391158
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(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
(2S,5R,6R)-6-[[(2R)-2-[[(2S,5R,6R)-6-[[(2R)-2-[[(2S,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 169432986
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;azane
CID 135354239
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
6-[[2-amino-2-(4-fluorophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 77298785

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 91138301) is (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-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-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is [2H][C@@]1(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccc(O)cc3)[C@H]2SC1(C)C.
What is the InChIKey of (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is LSQZJLSUYDQPKJ-YNXCBKKSSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9?,10-,11+,14-/m1/s1/i11D.
What are the key properties of (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 91138301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).