2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid

C27H24N2O10 — CID 69171201

IUPAC2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid
SMILESNC(=O)C(O)C(N)c1ccc(C(OC(=O)c2ccccc2)(C(=O)O)C(OC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H24N2O10/c28-19(20(30)22(29)31)15-11-13-18(14-12-15)27(26(36)37,39-25(35)17-9-5-2-6-10-17)21(23(32)33)38-24(34)16-7-3-1-4-8-16/h1-14,19-21,30H,28H2,(H2,29,31)(H,32,33)(H,36,37)
InChIKeyDBUKGVKWYSWULA-UHFFFAOYSA-N
MW536.49 g/mol
LogP0.98
Rot. Bonds11

About 2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid

2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid (PubChem CID 69171201) has the molecular formula C27H24N2O10 and a molecular weight of 536.49 g/mol. Its IUPAC name is 2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid.

Molecular Properties

Compound Name2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid
PubChem CID69171201
Molecular FormulaC27H24N2O10
Molecular Weight536.49 g/mol
Exact Mass536.14
IUPAC Name2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid
SMILESNC(=O)C(O)C(N)c1ccc(C(OC(=O)c2ccccc2)(C(=O)O)C(OC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H24N2O10/c28-19(20(30)22(29)31)15-11-13-18(14-12-15)27(26(36)37,39-25(35)17-9-5-2-6-10-17)21(23(32)33)38-24(34)16-7-3-1-4-8-16/h1-14,19-21,30H,28H2,(H2,29,31)(H,32,33)(H,36,37)
InChIKeyDBUKGVKWYSWULA-UHFFFAOYSA-N
XLogP0.98
TPSA216.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S)-3-amino-2-hydroxy-3-phenylpropanamide;hydrochloride
CID 24994544
2,3-dibenzoyloxy-2-methoxybutanedioic acid
CID 90009144
[fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate
CID 175302686
tert-butyl 4-[amino(benzoyloxy)methyl]benzoate
CID 66966812
[hydroxy(phenyl)methyl] benzoate
CID 22715526
4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid
CID 70149736
(2S,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid;methane
CID 159519060
2-benzoyloxy-2-chloroacetic acid
CID 173354746
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
amino(benzoyloxy)methanesulfonic acid
CID 174309233
[(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate
CID 101234134

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid?
The IUPAC name of 2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid (CID 69171201) is 2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid.
What is the SMILES notation for 2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid?
The canonical SMILES for 2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid is NC(=O)C(O)C(N)c1ccc(C(OC(=O)c2ccccc2)(C(=O)O)C(OC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid?
The InChIKey is DBUKGVKWYSWULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O10/c28-19(20(30)22(29)31)15-11-13-18(14-12-15)27(26(36)37,39-25(35)17-9-5-2-6-10-17)21(23(32)33)38-24(34)16-7-3-1-4-8-16/h1-14,19-21,30H,28H2,(H2,29,31)(H,32,33)(H,36,37).
What are the key properties of 2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid?
2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid has a molecular weight of 536.49 g/mol, XLogP of 0.98, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid is sourced from PubChem (CID 69171201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).