2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid

C18H19N2O4P — CID 54197699

IUPAC2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid
SMILESCC(NP(=O)(O)Cc1ccccc1)(C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H19N2O4P/c1-18(17(21)22,16-11-14-9-5-6-10-15(14)19-16)20-25(23,24)12-13-7-3-2-4-8-13/h2-11,19H,12H2,1H3,(H,21,22)(H2,20,23,24)
InChIKeyPMZVXMMYEJFFNR-UHFFFAOYSA-N
MW358.33 g/mol
LogP3.44
Rot. Bonds6

About 2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid

2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid (PubChem CID 54197699) has the molecular formula C18H19N2O4P and a molecular weight of 358.33 g/mol. Its IUPAC name is 2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid
PubChem CID54197699
Molecular FormulaC18H19N2O4P
Molecular Weight358.33 g/mol
Exact Mass358.11
IUPAC Name2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid
SMILESCC(NP(=O)(O)Cc1ccccc1)(C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H19N2O4P/c1-18(17(21)22,16-11-14-9-5-6-10-15(14)19-16)20-25(23,24)12-13-7-3-2-4-8-13/h2-11,19H,12H2,1H3,(H,21,22)(H2,20,23,24)
InChIKeyPMZVXMMYEJFFNR-UHFFFAOYSA-N
XLogP3.44
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-2-yl)-2-methylpentanedioic acid
CID 142115470
2,2-difluoro-2-(1H-indol-2-yl)acetic acid
CID 84723265
4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid
CID 54064649
3-(1H-indole-2-carbonylamino)-2,2-dimethylpropanoic acid
CID 81370075
2,2-dimethyl-3-(2-oxo-1H-quinolin-3-yl)propanoic acid
CID 84631810
(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)propanoic acid
CID 93298046
2,2-bis(1H-indol-2-yl)-2-(oxiran-2-yl)acetic acid
CID 88748048
2,2-bis(dibenzylphosphoryl)propanoic acid
CID 23103485
1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid
CID 150425759
4-[[benzyl(hydroxy)phosphoryl]amino]-4-phenylhexanoic acid
CID 57180154
N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide
CID 9470319
N'-(2-phenylethyl)-1H-indole-2-carbohydrazide
CID 155552578

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid?
The IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid (CID 54197699) is 2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid.
What is the SMILES notation for 2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid?
The canonical SMILES for 2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid is CC(NP(=O)(O)Cc1ccccc1)(C(=O)O)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid?
The InChIKey is PMZVXMMYEJFFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2O4P/c1-18(17(21)22,16-11-14-9-5-6-10-15(14)19-16)20-25(23,24)12-13-7-3-2-4-8-13/h2-11,19H,12H2,1H3,(H,21,22)(H2,20,23,24).
What are the key properties of 2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid?
2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid has a molecular weight of 358.33 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 54197699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).