methyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate

C32H29N3O4 — CID 135912301

IUPACmethyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)[C@@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29N3O4/c1-38-31(37)29(35-33)30(36)28(23-39-22-24-14-6-2-7-15-24)34-32(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,28,34H,22-23H2,1H3/t28-/m1/s1
InChIKeyPUIDVDOTIKSENO-MUUNZHRXSA-N
MW519.60 g/mol
LogP4.57
Rot. Bonds12

About methyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate

methyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate (PubChem CID 135912301) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is methyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate.

Molecular Properties

Compound Namemethyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate
PubChem CID135912301
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Namemethyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)[C@@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29N3O4/c1-38-31(37)29(35-33)30(36)28(23-39-22-24-14-6-2-7-15-24)34-32(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,28,34H,22-23H2,1H3/t28-/m1/s1
InChIKeyPUIDVDOTIKSENO-MUUNZHRXSA-N
XLogP4.57
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate?
The IUPAC name of methyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate (CID 135912301) is methyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate.
What is the SMILES notation for methyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate?
The canonical SMILES for methyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate is COC(=O)C(=[N+]=[N-])C(=O)[C@@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate?
The InChIKey is PUIDVDOTIKSENO-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H29N3O4/c1-38-31(37)29(35-33)30(36)28(23-39-22-24-14-6-2-7-15-24)34-32(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,28,34H,22-23H2,1H3/t28-/m1/s1.
What are the key properties of methyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate?
methyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate has a molecular weight of 519.60 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-diazo-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanoate is sourced from PubChem (CID 135912301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).