sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C14H20N3NaO7S — CID 67859819

IUPACsodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESNC(CCCC(=O)NC1C(=O)N2CC(CO)(C(=O)[O-])CS[C@H]12)C(=O)O.[Na+]
InChIInChI=1S/C14H21N3O7S.Na/c15-7(12(21)22)2-1-3-8(19)16-9-10(20)17-4-14(5-18,13(23)24)6-25-11(9)17;/h7,9,11,18H,1-6,15H2,(H,16,19)(H,21,22)(H,23,24);/q;+1/p-1/t7?,9?,11-,14?;/m1./s1
InChIKeyPPNQGGQNLYPOGH-GBWQXYGVSA-M
MW397.39 g/mol
LogP-6.30
Rot. Bonds8

About sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 67859819) has the molecular formula C14H20N3NaO7S and a molecular weight of 397.39 g/mol. Its IUPAC name is sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Namesodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID67859819
Molecular FormulaC14H20N3NaO7S
Molecular Weight397.39 g/mol
Exact Mass397.09
IUPAC Namesodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESNC(CCCC(=O)NC1C(=O)N2CC(CO)(C(=O)[O-])CS[C@H]12)C(=O)O.[Na+]
InChIInChI=1S/C14H21N3O7S.Na/c15-7(12(21)22)2-1-3-8(19)16-9-10(20)17-4-14(5-18,13(23)24)6-25-11(9)17;/h7,9,11,18H,1-6,15H2,(H,16,19)(H,21,22)(H,23,24);/q;+1/p-1/t7?,9?,11-,14?;/m1./s1
InChIKeyPPNQGGQNLYPOGH-GBWQXYGVSA-M
XLogP-6.30
TPSA173.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 5-6.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Related Compounds

(6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67859820
potassium (6R,7R)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 162250651
sodium 3-(acetyloxymethyl)-7-[(5-amino-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23663396
(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
potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525326
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70603860
(6R,7R)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 154723746
(6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70503507
sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88703181
(6S,7R)-3-(acetyloxymethyl)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 640442
(6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88606961
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67894782

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 67859819) is sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is NC(CCCC(=O)NC1C(=O)N2CC(CO)(C(=O)[O-])CS[C@H]12)C(=O)O.[Na+].
What is the InChIKey of sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is PPNQGGQNLYPOGH-GBWQXYGVSA-M. The full InChI is InChI=1S/C14H21N3O7S.Na/c15-7(12(21)22)2-1-3-8(19)16-9-10(20)17-4-14(5-18,13(23)24)6-25-11(9)17;/h7,9,11,18H,1-6,15H2,(H,16,19)(H,21,22)(H,23,24);/q;+1/p-1/t7?,9?,11-,14?;/m1./s1.
What are the key properties of sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 397.39 g/mol, XLogP of -6.30, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 67859819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).