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

C21H29N3O10 — CID 122185469

IUPAC(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
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
InChIInChI=1S/C21H29N3O10/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)/t13-,14+,15+,16+,17+,21+/m0/s1
InChIKeyIRAFGGYYNTVURL-TXMUMQNPSA-N
MW483.47 g/mol
LogP-2.78
Rot. Bonds9

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

(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid (PubChem CID 122185469) has the molecular formula C21H29N3O10 and a molecular weight of 483.47 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
PubChem CID122185469
Molecular FormulaC21H29N3O10
Molecular Weight483.47 g/mol
Exact Mass483.19
IUPAC Name(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
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
InChIInChI=1S/C21H29N3O10/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)/t13-,14+,15+,16+,17+,21+/m0/s1
InChIKeyIRAFGGYYNTVURL-TXMUMQNPSA-N
XLogP-2.78
TPSA203.75 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 5-2.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid (CID 122185469) is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid 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.
What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?
The InChIKey is IRAFGGYYNTVURL-TXMUMQNPSA-N. The full InChI is InChI=1S/C21H29N3O10/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)/t13-,14+,15+,16+,17+,21+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid has a molecular weight of 483.47 g/mol, XLogP of -2.78, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 122185469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).