sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate

C21H28N3NaO10 — CID 122185468

IUPACsodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
SMILESCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(=O)NCc2ccccc2)O1.[Na+]
InChIInChI=1S/C21H29N3O10.Na/c1-11(25)24-15-13(26)8-21(33-2,20(31)32)34-17(15)16(28)14(27)10-23-19(30)18(29)22-9-12-6-4-3-5-7-12;/h3-7,13-17,26-28H,8-10H2,1-2H3,(H,22,29)(H,23,30)(H,24,25)(H,31,32);/q;+1/p-1/t13-,14+,15+,16+,17+,21+;/m0./s1
InChIKeyBOEWVTVZBNJPKM-ZDNQDBRQSA-M
MW505.46 g/mol
LogP-7.11
Rot. Bonds9

About sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate

sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate (PubChem CID 122185468) has the molecular formula C21H28N3NaO10 and a molecular weight of 505.46 g/mol. Its IUPAC name is sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
PubChem CID122185468
Molecular FormulaC21H28N3NaO10
Molecular Weight505.46 g/mol
Exact Mass505.17
IUPAC Namesodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
SMILESCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(=O)NCc2ccccc2)O1.[Na+]
InChIInChI=1S/C21H29N3O10.Na/c1-11(25)24-15-13(26)8-21(33-2,20(31)32)34-17(15)16(28)14(27)10-23-19(30)18(29)22-9-12-6-4-3-5-7-12;/h3-7,13-17,26-28H,8-10H2,1-2H3,(H,22,29)(H,23,30)(H,24,25)(H,31,32);/q;+1/p-1/t13-,14+,15+,16+,17+,21+;/m0./s1
InChIKeyBOEWVTVZBNJPKM-ZDNQDBRQSA-M
XLogP-7.11
TPSA206.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 5-7.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?
The IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate (CID 122185468) is sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate.
What is the SMILES notation for sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?
The canonical SMILES for sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate is CO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(=O)NCc2ccccc2)O1.[Na+].
What is the InChIKey of sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?
The InChIKey is BOEWVTVZBNJPKM-ZDNQDBRQSA-M. The full InChI is InChI=1S/C21H29N3O10.Na/c1-11(25)24-15-13(26)8-21(33-2,20(31)32)34-17(15)16(28)14(27)10-23-19(30)18(29)22-9-12-6-4-3-5-7-12;/h3-7,13-17,26-28H,8-10H2,1-2H3,(H,22,29)(H,23,30)(H,24,25)(H,31,32);/q;+1/p-1/t13-,14+,15+,16+,17+,21+;/m0./s1.
What are the key properties of sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate has a molecular weight of 505.46 g/mol, XLogP of -7.11, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate is sourced from PubChem (CID 122185468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).