benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid

C17H20NO4P — CID 11659997

IUPACbenzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
SMILESO=C(NCCP(=O)(O)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C17H20NO4P/c19-17(22-13-15-7-3-1-4-8-15)18-11-12-23(20,21)14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)(H,20,21)
InChIKeyKPOPPNGXQBJHHG-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.38
Rot. Bonds7

About benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid

benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid (PubChem CID 11659997) has the molecular formula C17H20NO4P and a molecular weight of 333.32 g/mol. Its IUPAC name is benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid.

Molecular Properties

Compound Namebenzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
PubChem CID11659997
Molecular FormulaC17H20NO4P
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Namebenzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
SMILESO=C(NCCP(=O)(O)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C17H20NO4P/c19-17(22-13-15-7-3-1-4-8-15)18-11-12-23(20,21)14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)(H,20,21)
InChIKeyKPOPPNGXQBJHHG-UHFFFAOYSA-N
XLogP3.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-diphenoxyphosphorylethyl)carbamate
CID 59131482
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 19090857
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13373225
5-(2-phenylmethoxycarbonylhydrazinyl)pentylphosphonic acid
CID 70073702
methyl 3-[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoate
CID 67908233

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The IUPAC name of benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid (CID 11659997) is benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid.
What is the SMILES notation for benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The canonical SMILES for benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid is O=C(NCCP(=O)(O)Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The InChIKey is KPOPPNGXQBJHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO4P/c19-17(22-13-15-7-3-1-4-8-15)18-11-12-23(20,21)14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)(H,20,21).
What are the key properties of benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid has a molecular weight of 333.32 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid is sourced from PubChem (CID 11659997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).