(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol

C26H33N3O5S — CID 23564

IUPAC(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CN[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C16H18N2O4S.C10H15NO/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);3-8,10-12H,1-2H3/t11-,12+,14-;8-,10-/m10/s1
InChIKeyATTKGDVWJGVOJH-TWKDTOHUSA-N
MW499.63 g/mol
LogP2.19
Rot. Bonds7

About (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol (PubChem CID 23564) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
PubChem CID23564
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CN[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C16H18N2O4S.C10H15NO/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);3-8,10-12H,1-2H3/t11-,12+,14-;8-,10-/m10/s1
InChIKeyATTKGDVWJGVOJH-TWKDTOHUSA-N
XLogP2.19
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol (CID 23564) is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol is CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CN[C@@H](C)[C@H](O)c1ccccc1.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol?
The InChIKey is ATTKGDVWJGVOJH-TWKDTOHUSA-N. The full InChI is InChI=1S/C16H18N2O4S.C10H15NO/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);3-8,10-12H,1-2H3/t11-,12+,14-;8-,10-/m10/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol?
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol has a molecular weight of 499.63 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol is sourced from PubChem (CID 23564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).