2,3-bis(phenylcarbamoyloxy)butanedioic acid

C18H16N2O8 — CID 19011134

IUPAC2,3-bis(phenylcarbamoyloxy)butanedioic acid
SMILESO=C(Nc1ccccc1)OC(C(=O)O)C(OC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C18H16N2O8/c21-15(22)13(27-17(25)19-11-7-3-1-4-8-11)14(16(23)24)28-18(26)20-12-9-5-2-6-10-12/h1-10,13-14H,(H,19,25)(H,20,26)(H,21,22)(H,23,24)
InChIKeyKUQXJZZQKFACGT-UHFFFAOYSA-N
MW388.33 g/mol
LogP2.39
Rot. Bonds7

About 2,3-bis(phenylcarbamoyloxy)butanedioic acid

2,3-bis(phenylcarbamoyloxy)butanedioic acid (PubChem CID 19011134) has the molecular formula C18H16N2O8 and a molecular weight of 388.33 g/mol. Its IUPAC name is 2,3-bis(phenylcarbamoyloxy)butanedioic acid.

Molecular Properties

Compound Name2,3-bis(phenylcarbamoyloxy)butanedioic acid
PubChem CID19011134
Molecular FormulaC18H16N2O8
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Name2,3-bis(phenylcarbamoyloxy)butanedioic acid
SMILESO=C(Nc1ccccc1)OC(C(=O)O)C(OC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C18H16N2O8/c21-15(22)13(27-17(25)19-11-7-3-1-4-8-11)14(16(23)24)28-18(26)20-12-9-5-2-6-10-12/h1-10,13-14H,(H,19,25)(H,20,26)(H,21,22)(H,23,24)
InChIKeyKUQXJZZQKFACGT-UHFFFAOYSA-N
XLogP2.39
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[1,4-dioxo-3-(phenylcarbamoyloxy)-1,4-bis(prop-2-enylamino)butan-2-yl] N-phenylcarbamate
CID 18330839
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
1,1,1-trifluoropropan-2-yl N-phenylcarbamate
CID 134123596
[(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate
CID 173005984
3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate
CID 20688817
methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate
CID 22150990
[(1S)-1-(4-fluorophenyl)ethyl] N-phenylcarbamate
CID 174582664
CID 68594224
CID 68594224
4-trimethylsilylbut-3-yn-2-yl N-phenylcarbamate
CID 10061224
1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid
CID 129070483
(2S)-2-(phenylcarbamoyloxy)-4-(trifluoromethyl)hexanoic acid
CID 162565621
2-(phenylcarbamothioyloxy)propanoic acid
CID 71344349

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(phenylcarbamoyloxy)butanedioic acid?
The IUPAC name of 2,3-bis(phenylcarbamoyloxy)butanedioic acid (CID 19011134) is 2,3-bis(phenylcarbamoyloxy)butanedioic acid.
What is the SMILES notation for 2,3-bis(phenylcarbamoyloxy)butanedioic acid?
The canonical SMILES for 2,3-bis(phenylcarbamoyloxy)butanedioic acid is O=C(Nc1ccccc1)OC(C(=O)O)C(OC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of 2,3-bis(phenylcarbamoyloxy)butanedioic acid?
The InChIKey is KUQXJZZQKFACGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8/c21-15(22)13(27-17(25)19-11-7-3-1-4-8-11)14(16(23)24)28-18(26)20-12-9-5-2-6-10-12/h1-10,13-14H,(H,19,25)(H,20,26)(H,21,22)(H,23,24).
What are the key properties of 2,3-bis(phenylcarbamoyloxy)butanedioic acid?
2,3-bis(phenylcarbamoyloxy)butanedioic acid has a molecular weight of 388.33 g/mol, XLogP of 2.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(phenylcarbamoyloxy)butanedioic acid is sourced from PubChem (CID 19011134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).