(2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate

C19H19NO8 — CID 139063761

IUPAC(2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate
SMILESCNC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O.O
InChIInChI=1S/C19H17NO7.H2O/c1-20-16(21)14(26-18(24)12-8-4-2-5-9-12)15(17(22)23)27-19(25)13-10-6-3-7-11-13;/h2-11,14-15H,1H3,(H,20,21)(H,22,23);1H2/t14-,15-;/m1./s1
InChIKeyWZWWLTVSVVXMCL-CTHHTMFSSA-N
MW389.36 g/mol
LogP0.44
Rot. Bonds7

About (2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate

(2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate (PubChem CID 139063761) has the molecular formula C19H19NO8 and a molecular weight of 389.36 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate
PubChem CID139063761
Molecular FormulaC19H19NO8
Molecular Weight389.36 g/mol
Exact Mass389.11
IUPAC Name(2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate
SMILESCNC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O.O
InChIInChI=1S/C19H17NO7.H2O/c1-20-16(21)14(26-18(24)12-8-4-2-5-9-12)15(17(22)23)27-19(25)13-10-6-3-7-11-13;/h2-11,14-15H,1H3,(H,20,21)(H,22,23);1H2/t14-,15-;/m1./s1
InChIKeyWZWWLTVSVVXMCL-CTHHTMFSSA-N
XLogP0.44
TPSA150.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate?
The IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate (CID 139063761) is (2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate?
The canonical SMILES for (2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate is CNC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O.O.
What is the InChIKey of (2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate?
The InChIKey is WZWWLTVSVVXMCL-CTHHTMFSSA-N. The full InChI is InChI=1S/C19H17NO7.H2O/c1-20-16(21)14(26-18(24)12-8-4-2-5-9-12)15(17(22)23)27-19(25)13-10-6-3-7-11-13;/h2-11,14-15H,1H3,(H,20,21)(H,22,23);1H2/t14-,15-;/m1./s1.
What are the key properties of (2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate?
(2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate has a molecular weight of 389.36 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyloxy-4-(methylamino)-4-oxobutanoic acid;hydrate is sourced from PubChem (CID 139063761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).