(3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid

C23H26N2O6 — CID 134833360

IUPAC(3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid
SMILESCC(=O)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](C(=O)O)N1C(C)=O
InChIInChI=1S/C23H26N2O6/c1-16(26)24-13-20(30-14-18-9-5-3-6-10-18)22(21(23(28)29)25(24)17(2)27)31-15-19-11-7-4-8-12-19/h3-12,20-22H,13-15H2,1-2H3,(H,28,29)/t20-,21+,22+/m0/s1
InChIKeyRVAZOUSPBVYGBB-BHDDXSALSA-N
MW426.47 g/mol
LogP2.24
Rot. Bonds7

About (3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid

(3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid (PubChem CID 134833360) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is (3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid
PubChem CID134833360
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name(3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid
SMILESCC(=O)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](C(=O)O)N1C(C)=O
InChIInChI=1S/C23H26N2O6/c1-16(26)24-13-20(30-14-18-9-5-3-6-10-18)22(21(23(28)29)25(24)17(2)27)31-15-19-11-7-4-8-12-19/h3-12,20-22H,13-15H2,1-2H3,(H,28,29)/t20-,21+,22+/m0/s1
InChIKeyRVAZOUSPBVYGBB-BHDDXSALSA-N
XLogP2.24
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid?
The IUPAC name of (3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid (CID 134833360) is (3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid.
What is the SMILES notation for (3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid?
The canonical SMILES for (3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid is CC(=O)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](C(=O)O)N1C(C)=O.
What is the InChIKey of (3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid?
The InChIKey is RVAZOUSPBVYGBB-BHDDXSALSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-16(26)24-13-20(30-14-18-9-5-3-6-10-18)22(21(23(28)29)25(24)17(2)27)31-15-19-11-7-4-8-12-19/h3-12,20-22H,13-15H2,1-2H3,(H,28,29)/t20-,21+,22+/m0/s1.
What are the key properties of (3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid?
(3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-1,2-diacetyl-4,5-bis(phenylmethoxy)diazinane-3-carboxylic acid is sourced from PubChem (CID 134833360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).