dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate

C29H31NO8 — CID 126685671

IUPACdibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate
SMILESCC[C@H](C[C@@](O)(C(=O)OCc1ccccc1)[C@@H]([C@@H](O)C(=O)OCc1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C29H31NO8/c1-2-23(24-16-10-5-11-17-24)18-29(34,28(33)38-20-22-14-8-4-9-15-22)26(30(35)36)25(31)27(32)37-19-21-12-6-3-7-13-21/h3-17,23,25-26,31,34H,2,18-20H2,1H3/t23-,25-,26-,29+/m1/s1
InChIKeyQCOVYONIIIBMAZ-TXGFFYAOSA-N
MW521.57 g/mol
LogP3.79
Rot. Bonds13

About dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate

dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate (PubChem CID 126685671) has the molecular formula C29H31NO8 and a molecular weight of 521.57 g/mol. Its IUPAC name is dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate
PubChem CID126685671
Molecular FormulaC29H31NO8
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Namedibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate
SMILESCC[C@H](C[C@@](O)(C(=O)OCc1ccccc1)[C@@H]([C@@H](O)C(=O)OCc1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C29H31NO8/c1-2-23(24-16-10-5-11-17-24)18-29(34,28(33)38-20-22-14-8-4-9-15-22)26(30(35)36)25(31)27(32)37-19-21-12-6-3-7-13-21/h3-17,23,25-26,31,34H,2,18-20H2,1H3/t23-,25-,26-,29+/m1/s1
InChIKeyQCOVYONIIIBMAZ-TXGFFYAOSA-N
XLogP3.79
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate?
The IUPAC name of dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate (CID 126685671) is dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate.
What is the SMILES notation for dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate?
The canonical SMILES for dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate is CC[C@H](C[C@@](O)(C(=O)OCc1ccccc1)[C@@H]([C@@H](O)C(=O)OCc1ccccc1)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate?
The InChIKey is QCOVYONIIIBMAZ-TXGFFYAOSA-N. The full InChI is InChI=1S/C29H31NO8/c1-2-23(24-16-10-5-11-17-24)18-29(34,28(33)38-20-22-14-8-4-9-15-22)26(30(35)36)25(31)27(32)37-19-21-12-6-3-7-13-21/h3-17,23,25-26,31,34H,2,18-20H2,1H3/t23-,25-,26-,29+/m1/s1.
What are the key properties of dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate?
dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate has a molecular weight of 521.57 g/mol, XLogP of 3.79, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S,3R,4R)-2,4-dihydroxy-3-nitro-2-[(2R)-2-phenylbutyl]pentanedioate is sourced from PubChem (CID 126685671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).