(3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid

C21H22N2O6 — CID 11188710

IUPAC(3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22N2O6/c24-19(25)18-12-7-13-22(20(26)28-14-16-8-3-1-4-9-16)23(18)21(27)29-15-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,24,25)/t18-/m0/s1
InChIKeyDWCPTVBLDBRARA-SFHVURJKSA-N
MW398.42 g/mol
LogP3.43
Rot. Bonds5

About (3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid

(3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid (PubChem CID 11188710) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid
PubChem CID11188710
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name(3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22N2O6/c24-19(25)18-12-7-13-22(20(26)28-14-16-8-3-1-4-9-16)23(18)21(27)29-15-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,24,25)/t18-/m0/s1
InChIKeyDWCPTVBLDBRARA-SFHVURJKSA-N
XLogP3.43
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-Carbobenzoxy-2-piperidinecarboxylic Acid
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N-(Carbobenzyloxy)-DL-proline
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N2,N6-Bis[(phenylmethoxy)carbonyl]-L-lysine
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N-alpha-Benzyloxycarbonyl-L-ornithine
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CID 98197
6-Amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoic acid
CID 333298
(S)-1-N-Cbz-Pipecolinic acid
CID 688345
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Frequently Asked Questions

What is the IUPAC name of (3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid?
The IUPAC name of (3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid (CID 11188710) is (3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid.
What is the SMILES notation for (3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid?
The canonical SMILES for (3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid?
The InChIKey is DWCPTVBLDBRARA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O6/c24-19(25)18-12-7-13-22(20(26)28-14-16-8-3-1-4-9-16)23(18)21(27)29-15-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,24,25)/t18-/m0/s1.
What are the key properties of (3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid?
(3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid has a molecular weight of 398.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,2-bis(phenylmethoxycarbonyl)diazinane-3-carboxylic acid is sourced from PubChem (CID 11188710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).