(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

C20H24NO5P — CID 11406618

IUPAC(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
SMILESCC(=O)NC(Cc1ccccc1)P(=O)(O)C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H24NO5P/c1-15(22)21-19(13-17-10-6-3-7-11-17)27(25,26)14-18(20(23)24)12-16-8-4-2-5-9-16/h2-11,18-19H,12-14H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t18-,19?/m0/s1
InChIKeyRTRJYVQSFZYBNF-OYKVQYDMSA-N
MW389.39 g/mol
LogP2.91
Rot. Bonds9

About (2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (PubChem CID 11406618) has the molecular formula C20H24NO5P and a molecular weight of 389.39 g/mol. Its IUPAC name is (2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
PubChem CID11406618
Molecular FormulaC20H24NO5P
Molecular Weight389.39 g/mol
Exact Mass389.14
IUPAC Name(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
SMILESCC(=O)NC(Cc1ccccc1)P(=O)(O)C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H24NO5P/c1-15(22)21-19(13-17-10-6-3-7-11-17)27(25,26)14-18(20(23)24)12-16-8-4-2-5-9-16/h2-11,18-19H,12-14H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t18-,19?/m0/s1
InChIKeyRTRJYVQSFZYBNF-OYKVQYDMSA-N
XLogP2.91
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid
CID 70147295
[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 24828441
[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 18668669
2-[[hydroxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 10719553
2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid
CID 11541403
2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid
CID 67153169
[2-(2-aminoacetyl)-5-phenylpentyl]-[1-(methylamino)-2-phenylethyl]phosphinic acid
CID 21364418
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
(2S)-2-[[[(1S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
CID 24827912
[(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide
CID 10649442
(2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid
CID 78333422
2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 90197101

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (CID 11406618) is (2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is CC(=O)NC(Cc1ccccc1)P(=O)(O)C[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The InChIKey is RTRJYVQSFZYBNF-OYKVQYDMSA-N. The full InChI is InChI=1S/C20H24NO5P/c1-15(22)21-19(13-17-10-6-3-7-11-17)27(25,26)14-18(20(23)24)12-16-8-4-2-5-9-16/h2-11,18-19H,12-14H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t18-,19?/m0/s1.
What are the key properties of (2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid has a molecular weight of 389.39 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 11406618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).