(2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid

C31H33NO9 — CID 2793793

IUPAC(2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid
SMILESCC(C)NC[C@H](COCc1ccccc1)OC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C31H33NO9/c1-21(2)32-18-25(20-38-19-22-12-6-3-7-13-22)39-31(37)27(41-30(36)24-16-10-5-11-17-24)26(28(33)34)40-29(35)23-14-8-4-9-15-23/h3-17,21,25-27,32H,18-20H2,1-2H3,(H,33,34)/t25-,26-,27-/m1/s1
InChIKeyNJTQWSKCNSQLNO-ZONZVBGPSA-N
MW563.60 g/mol
LogP3.65
Rot. Bonds15

About (2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid

(2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid (PubChem CID 2793793) has the molecular formula C31H33NO9 and a molecular weight of 563.60 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid
PubChem CID2793793
Molecular FormulaC31H33NO9
Molecular Weight563.60 g/mol
Exact Mass563.22
IUPAC Name(2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid
SMILESCC(C)NC[C@H](COCc1ccccc1)OC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C31H33NO9/c1-21(2)32-18-25(20-38-19-22-12-6-3-7-13-22)39-31(37)27(41-30(36)24-16-10-5-11-17-24)26(28(33)34)40-29(35)23-14-8-4-9-15-23/h3-17,21,25-27,32H,18-20H2,1-2H3,(H,33,34)/t25-,26-,27-/m1/s1
InChIKeyNJTQWSKCNSQLNO-ZONZVBGPSA-N
XLogP3.65
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid?
The IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid (CID 2793793) is (2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid?
The canonical SMILES for (2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid is CC(C)NC[C@H](COCc1ccccc1)OC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid?
The InChIKey is NJTQWSKCNSQLNO-ZONZVBGPSA-N. The full InChI is InChI=1S/C31H33NO9/c1-21(2)32-18-25(20-38-19-22-12-6-3-7-13-22)39-31(37)27(41-30(36)24-16-10-5-11-17-24)26(28(33)34)40-29(35)23-14-8-4-9-15-23/h3-17,21,25-27,32H,18-20H2,1-2H3,(H,33,34)/t25-,26-,27-/m1/s1.
What are the key properties of (2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid?
(2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid has a molecular weight of 563.60 g/mol, XLogP of 3.65, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid is sourced from PubChem (CID 2793793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).