benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C25H26N2O5 — CID 11351013

IUPACbenzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@@H](CO)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H26N2O5/c28-17-23(16-20-10-4-1-5-11-20)27(25(30)32-19-22-14-8-3-9-15-22)26-24(29)31-18-21-12-6-2-7-13-21/h1-15,23,28H,16-19H2,(H,26,29)/t23-/m1/s1
InChIKeyNGDLBOVSJADHAF-HSZRJFAPSA-N
MW434.49 g/mol
LogP4.07
Rot. Bonds8

About benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 11351013) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID11351013
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Namebenzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@@H](CO)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H26N2O5/c28-17-23(16-20-10-4-1-5-11-20)27(25(30)32-19-22-14-8-3-9-15-22)26-24(29)31-18-21-12-6-2-7-13-21/h1-15,23,28H,16-19H2,(H,26,29)/t23-/m1/s1
InChIKeyNGDLBOVSJADHAF-HSZRJFAPSA-N
XLogP4.07
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 11351013) is benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is O=C(NN(C(=O)OCc1ccccc1)[C@@H](CO)Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is NGDLBOVSJADHAF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26N2O5/c28-17-23(16-20-10-4-1-5-11-20)27(25(30)32-19-22-14-8-3-9-15-22)26-24(29)31-18-21-12-6-2-7-13-21/h1-15,23,28H,16-19H2,(H,26,29)/t23-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 434.49 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 11351013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).