(2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H20N3O6S- — CID 25244809

IUPAC(2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)N2[C@H]1C(=O)[O-]
InChIInChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9-,11+/m0/s1
InChIKeyMIFYHUACUWQUKT-GTQWGBSQSA-M
MW358.40 g/mol
LogP-4.19
Rot. Bonds7

About (2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 25244809) has the molecular formula C14H20N3O6S- and a molecular weight of 358.40 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID25244809
Molecular FormulaC14H20N3O6S-
Molecular Weight358.40 g/mol
Exact Mass358.11
IUPAC Name(2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)N2[C@H]1C(=O)[O-]
InChIInChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9-,11+/m0/s1
InChIKeyMIFYHUACUWQUKT-GTQWGBSQSA-M
XLogP-4.19
TPSA157.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-4.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 25244809) is (2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)N2[C@H]1C(=O)[O-].
What is the InChIKey of (2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MIFYHUACUWQUKT-GTQWGBSQSA-M. The full InChI is InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9-,11+/m0/s1.
What are the key properties of (2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 358.40 g/mol, XLogP of -4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[(5S)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 25244809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).