(2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid

C28H26ClNO8 — CID 2778193

IUPAC(2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O[C@@H](CCl)CNCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H26ClNO8/c29-16-22(18-30-17-19-10-4-1-5-11-19)36-28(35)24(38-27(34)21-14-8-3-9-15-21)23(25(31)32)37-26(33)20-12-6-2-7-13-20/h1-15,22-24,30H,16-18H2,(H,31,32)/t22-,23-,24+/m0/s1
InChIKeyZUAJUCVCIVWSBY-KMDXXIMOSA-N
MW539.97 g/mol
LogP3.46
Rot. Bonds13

About (2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid

(2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 2778193) has the molecular formula C28H26ClNO8 and a molecular weight of 539.97 g/mol. Its IUPAC name is (2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid
PubChem CID2778193
Molecular FormulaC28H26ClNO8
Molecular Weight539.97 g/mol
Exact Mass539.13
IUPAC Name(2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O[C@@H](CCl)CNCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H26ClNO8/c29-16-22(18-30-17-19-10-4-1-5-11-19)36-28(35)24(38-27(34)21-14-8-3-9-15-21)23(25(31)32)37-26(33)20-12-6-2-7-13-20/h1-15,22-24,30H,16-18H2,(H,31,32)/t22-,23-,24+/m0/s1
InChIKeyZUAJUCVCIVWSBY-KMDXXIMOSA-N
XLogP3.46
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.97
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid (CID 2778193) is (2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid is O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O[C@@H](CCl)CNCc1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is ZUAJUCVCIVWSBY-KMDXXIMOSA-N. The full InChI is InChI=1S/C28H26ClNO8/c29-16-22(18-30-17-19-10-4-1-5-11-19)36-28(35)24(38-27(34)21-14-8-3-9-15-21)23(25(31)32)37-26(33)20-12-6-2-7-13-20/h1-15,22-24,30H,16-18H2,(H,31,32)/t22-,23-,24+/m0/s1.
What are the key properties of (2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid?
(2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 539.97 g/mol, XLogP of 3.46, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 2778193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).