3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

C24H31N2O7P — CID 173057185

IUPAC3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESCCOC(=O)N(CC)P(=O)(O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C24H31N2O7P/c1-3-26(24(30)33-4-2)34(31,32)17-21(23(29)25-15-14-22(27)28)16-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,21H,3-4,14-17H2,1-2H3,(H,25,29)(H,27,28)(H,31,32)
InChIKeyFIUIIMCPNWZQRA-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.77
Rot. Bonds12

About 3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (PubChem CID 173057185) has the molecular formula C24H31N2O7P and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
PubChem CID173057185
Molecular FormulaC24H31N2O7P
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESCCOC(=O)N(CC)P(=O)(O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C24H31N2O7P/c1-3-26(24(30)33-4-2)34(31,32)17-21(23(29)25-15-14-22(27)28)16-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,21H,3-4,14-17H2,1-2H3,(H,25,29)(H,27,28)(H,31,32)
InChIKeyFIUIIMCPNWZQRA-UHFFFAOYSA-N
XLogP3.77
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid
CID 70053612
4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 129195923
3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70051825
3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid
CID 173256295
4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid
CID 11856049
3-[[3-(4-phenylphenyl)-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]propanoic acid
CID 19094339
3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70053893
[2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid
CID 70053133
3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10371964
[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 18668669
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 90197101

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (CID 173057185) is 3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is CCOC(=O)N(CC)P(=O)(O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is FIUIIMCPNWZQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N2O7P/c1-3-26(24(30)33-4-2)34(31,32)17-21(23(29)25-15-14-22(27)28)16-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,21H,3-4,14-17H2,1-2H3,(H,25,29)(H,27,28)(H,31,32).
What are the key properties of 3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 490.49 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 173057185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).