ST024772

C16H19N3O4S — CID 23566

IUPAC(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
SMILESCC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
InChIInChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9?,10-,11+,14-/m1/s1
InChIKeyAVKUERGKIZMTKX-UWFZAAFLSA-N
MW349.40 g/mol
LogP-1.10
Rot. Bonds4

About ST024772

ST024772 (PubChem CID 23566) has the molecular formula C16H19N3O4S and a molecular weight of 349.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound NameST024772
PubChem CID23566
Molecular FormulaC16H19N3O4S
Molecular Weight349.40 g/mol
Exact Mass349.11
IUPAC Name(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
SMILESCC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
InChIInChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9?,10-,11+,14-/m1/s1
InChIKeyAVKUERGKIZMTKX-UWFZAAFLSA-N
XLogP-1.10
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity562

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ST024772?
The IUPAC name of ST024772 (CID 23566) is (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.
What is the SMILES notation for ST024772?
The canonical SMILES for ST024772 is CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.
What is the InChIKey of ST024772?
The InChIKey is AVKUERGKIZMTKX-UWFZAAFLSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9?,10-,11+,14-/m1/s1.
What are the key properties of ST024772?
ST024772 has a molecular weight of 349.40 g/mol, XLogP of -1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ST024772 is sourced from PubChem (CID 23566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).