(2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid

C18H16N2O8 — CID 11784036

IUPAC(2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid
SMILESO=C(Nc1ccccc1)O[C@H](C(=O)O)[C@H](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)/t13-,14-/m0/s1
InChIKeyKUQXJZZQKFACGT-KBPBESRZSA-N
MW388.33 g/mol
LogP2.39
Rot. Bonds7

About (2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid

(2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid (PubChem CID 11784036) has the molecular formula C18H16N2O8 and a molecular weight of 388.33 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid
PubChem CID11784036
Molecular FormulaC18H16N2O8
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Name(2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid
SMILESO=C(Nc1ccccc1)O[C@H](C(=O)O)[C@H](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)/t13-,14-/m0/s1
InChIKeyKUQXJZZQKFACGT-KBPBESRZSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid?
The IUPAC name of (2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid (CID 11784036) is (2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid.
What is the SMILES notation for (2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid?
The canonical SMILES for (2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid is O=C(Nc1ccccc1)O[C@H](C(=O)O)[C@H](OC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid?
The InChIKey is KUQXJZZQKFACGT-KBPBESRZSA-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)/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid?
(2S,3S)-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 (2S,3S)-2,3-bis(phenylcarbamoyloxy)butanedioic acid is sourced from PubChem (CID 11784036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).