(5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid

C16H17N3O5S — CID 54052271

IUPAC(5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid
SMILESNC(C(=O)NC1C(=O)N2C(C(=O)O)C3(COC3)S[C@@H]12)c1ccccc1
InChIInChI=1S/C16H17N3O5S/c17-9(8-4-2-1-3-5-8)12(20)18-10-13(21)19-11(15(22)23)16(6-24-7-16)25-14(10)19/h1-5,9-11,14H,6-7,17H2,(H,18,20)(H,22,23)/t9?,10?,11?,14-/m0/s1
InChIKeyLTSYNRXFPWFVME-CMLRVBMESA-N
MW363.40 g/mol
LogP-0.69
Rot. Bonds4

About (5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid

(5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid (PubChem CID 54052271) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is (5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid
PubChem CID54052271
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name(5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid
SMILESNC(C(=O)NC1C(=O)N2C(C(=O)O)C3(COC3)S[C@@H]12)c1ccccc1
InChIInChI=1S/C16H17N3O5S/c17-9(8-4-2-1-3-5-8)12(20)18-10-13(21)19-11(15(22)23)16(6-24-7-16)25-14(10)19/h1-5,9-11,14H,6-7,17H2,(H,18,20)(H,22,23)/t9?,10?,11?,14-/m0/s1
InChIKeyLTSYNRXFPWFVME-CMLRVBMESA-N
XLogP-0.69
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;azane
CID 135354239
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 170454754
(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;(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67644584
potassium 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23662393
sodium (2S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 172897563
methyl (2S,5R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173418563
6-[[2-[(2-amino-2-phenylacetyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10096771
4-aminobenzenesulfonamide;(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
CID 67925991
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

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid?
The IUPAC name of (5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid (CID 54052271) is (5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid.
What is the SMILES notation for (5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid?
The canonical SMILES for (5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid is NC(C(=O)NC1C(=O)N2C(C(=O)O)C3(COC3)S[C@@H]12)c1ccccc1.
What is the InChIKey of (5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid?
The InChIKey is LTSYNRXFPWFVME-CMLRVBMESA-N. The full InChI is InChI=1S/C16H17N3O5S/c17-9(8-4-2-1-3-5-8)12(20)18-10-13(21)19-11(15(22)23)16(6-24-7-16)25-14(10)19/h1-5,9-11,14H,6-7,17H2,(H,18,20)(H,22,23)/t9?,10?,11?,14-/m0/s1.
What are the key properties of (5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid?
(5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid has a molecular weight of 363.40 g/mol, XLogP of -0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[(2-amino-2-phenylacetyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-oxetane]-2-carboxylic acid is sourced from PubChem (CID 54052271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).