sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C13H17N4NaO6S — CID 23678519

IUPACsodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)NC(=O)NCC(=O)N[C@@H]1C(=O)N2C1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIInChI=1S/C13H18N4O6S.Na/c1-5(18)15-12(23)14-4-6(19)16-7-9(20)17-8(11(21)22)13(2,3)24-10(7)17;/h7-8,10H,4H2,1-3H3,(H,16,19)(H,21,22)(H2,14,15,18,23);/q;+1/p-1/t7-,8+,10?;/m1./s1
InChIKeyQHFJJGVLTGKHHJ-VSEBBIQCSA-M
MW380.36 g/mol
LogP-5.87
Rot. Bonds4

About sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23678519) has the molecular formula C13H17N4NaO6S and a molecular weight of 380.36 g/mol. Its IUPAC name is sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23678519
Molecular FormulaC13H17N4NaO6S
Molecular Weight380.36 g/mol
Exact Mass380.08
IUPAC Namesodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)NC(=O)NCC(=O)N[C@@H]1C(=O)N2C1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIInChI=1S/C13H18N4O6S.Na/c1-5(18)15-12(23)14-4-6(19)16-7-9(20)17-8(11(21)22)13(2,3)24-10(7)17;/h7-8,10H,4H2,1-3H3,(H,16,19)(H,21,22)(H2,14,15,18,23);/q;+1/p-1/t7-,8+,10?;/m1./s1
InChIKeyQHFJJGVLTGKHHJ-VSEBBIQCSA-M
XLogP-5.87
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 5-5.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22796523
(2R,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048743
potassium 6-[[2,2-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 45038313
sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525414
disodium bis((2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
CID 70537980
sodium (2S,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139025655
(2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22791886
sodium;(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate
CID 23678596
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
sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23675675
sodium (2R,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135391158
(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

Frequently Asked Questions

What is the IUPAC name of sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23678519) is sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)NC(=O)NCC(=O)N[C@@H]1C(=O)N2C1SC(C)(C)[C@@H]2C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is QHFJJGVLTGKHHJ-VSEBBIQCSA-M. The full InChI is InChI=1S/C13H18N4O6S.Na/c1-5(18)15-12(23)14-4-6(19)16-7-9(20)17-8(11(21)22)13(2,3)24-10(7)17;/h7-8,10H,4H2,1-3H3,(H,16,19)(H,21,22)(H2,14,15,18,23);/q;+1/p-1/t7-,8+,10?;/m1./s1.
What are the key properties of sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 380.36 g/mol, XLogP of -5.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23678519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).