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

C15H19N3O5S — CID 70588190

IUPAC(2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2C(NC(=O)CC(N)c3ccco3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C15H19N3O5S/c1-15(2)11(14(21)22)18-12(20)10(13(18)24-15)17-9(19)6-7(16)8-4-3-5-23-8/h3-5,7,10-11,13H,6,16H2,1-2H3,(H,17,19)(H,21,22)/t7?,10?,11-,13+/m0/s1
InChIKeySMPMHHIUCJBDIE-WXGLZYIWSA-N
MW353.40 g/mol
LogP0.30
Rot. Bonds5

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

(2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70588190) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is (2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70588190
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name(2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2C(NC(=O)CC(N)c3ccco3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C15H19N3O5S/c1-15(2)11(14(21)22)18-12(20)10(13(18)24-15)17-9(19)6-7(16)8-4-3-5-23-8/h3-5,7,10-11,13H,6,16H2,1-2H3,(H,17,19)(H,21,22)/t7?,10?,11-,13+/m0/s1
InChIKeySMPMHHIUCJBDIE-WXGLZYIWSA-N
XLogP0.30
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-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)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
(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-[(4-methoxy-4-oxobutanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797573
(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)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
(2S,5R,6R)-6-[(5-amino-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10044005
(2S,5R,6R)-3,3-dimethyl-6-[(2-naphthalen-1-ylacetyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797426
(2S,5R,6R)-6-[(2-amino-2-thiophen-2-ylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18595512
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-pyridin-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54333091

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70588190) is (2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2C(NC(=O)CC(N)c3ccco3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SMPMHHIUCJBDIE-WXGLZYIWSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-15(2)11(14(21)22)18-12(20)10(13(18)24-15)17-9(19)6-7(16)8-4-3-5-23-8/h3-5,7,10-11,13H,6,16H2,1-2H3,(H,17,19)(H,21,22)/t7?,10?,11-,13+/m0/s1.
What are the key properties of (2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70588190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).