4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid

C24H24NO6P — CID 18633815

IUPAC4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)OP(=O)(O)CCc2ccccc2)cc1
InChIInChI=1S/C24H24NO6P/c26-23(25-21-13-11-20(12-14-21)24(27)28)22(17-19-9-5-2-6-10-19)31-32(29,30)16-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,25,26)(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyXALCHCDPCJITGJ-QFIPXVFZSA-N
MW453.43 g/mol
LogP4.38
Rot. Bonds10

About 4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid

4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 18633815) has the molecular formula C24H24NO6P and a molecular weight of 453.43 g/mol. Its IUPAC name is 4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid
PubChem CID18633815
Molecular FormulaC24H24NO6P
Molecular Weight453.43 g/mol
Exact Mass453.13
IUPAC Name4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)OP(=O)(O)CCc2ccccc2)cc1
InChIInChI=1S/C24H24NO6P/c26-23(25-21-13-11-20(12-14-21)24(27)28)22(17-19-9-5-2-6-10-19)31-32(29,30)16-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,25,26)(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyXALCHCDPCJITGJ-QFIPXVFZSA-N
XLogP4.38
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate
CID 57174211
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid
CID 175117731
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
2-phenylethyl(phenylmethoxy)phosphinic acid
CID 54325821
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
4-[[(2S)-2-phenoxypropanoyl]amino]benzoic acid
CID 1365740
4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid
CID 139468089
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 16609295
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid (CID 18633815) is 4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)OP(=O)(O)CCc2ccccc2)cc1.
What is the InChIKey of 4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid?
The InChIKey is XALCHCDPCJITGJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24NO6P/c26-23(25-21-13-11-20(12-14-21)24(27)28)22(17-19-9-5-2-6-10-19)31-32(29,30)16-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,25,26)(H,27,28)(H,29,30)/t22-/m0/s1.
What are the key properties of 4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid?
4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 453.43 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 18633815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).