butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid

C20H26NO5P — CID 174817129

IUPACbutoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
SMILESCCCCOP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26NO5P/c1-2-3-14-26-27(23,24)19(15-17-10-6-4-7-11-17)21-20(22)25-16-18-12-8-5-9-13-18/h4-13,19H,2-3,14-16H2,1H3,(H,21,22)(H,23,24)
InChIKeyGNROMDNGKSLIJI-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.48
Rot. Bonds10

About butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid

butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid (PubChem CID 174817129) has the molecular formula C20H26NO5P and a molecular weight of 391.40 g/mol. Its IUPAC name is butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid.

Molecular Properties

Compound Namebutoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
PubChem CID174817129
Molecular FormulaC20H26NO5P
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Namebutoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
SMILESCCCCOP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26NO5P/c1-2-3-14-26-27(23,24)19(15-17-10-6-4-7-11-17)21-20(22)25-16-18-12-8-5-9-13-18/h4-13,19H,2-3,14-16H2,1H3,(H,21,22)(H,23,24)
InChIKeyGNROMDNGKSLIJI-UHFFFAOYSA-N
XLogP4.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 24828441
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 18668669
benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
CID 53318202
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
CID 10426575
tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
CID 101443831
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004

Frequently Asked Questions

What is the IUPAC name of butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The IUPAC name of butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid (CID 174817129) is butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid.
What is the SMILES notation for butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The canonical SMILES for butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid is CCCCOP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The InChIKey is GNROMDNGKSLIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO5P/c1-2-3-14-26-27(23,24)19(15-17-10-6-4-7-11-17)21-20(22)25-16-18-12-8-5-9-13-18/h4-13,19H,2-3,14-16H2,1H3,(H,21,22)(H,23,24).
What are the key properties of butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid has a molecular weight of 391.40 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid is sourced from PubChem (CID 174817129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).