3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

C33H47N2O10P — CID 10100895

IUPAC3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESCC(OC(=O)C(C)(C)C)OP(=O)(CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)OC(C)OC(=O)C(C)(C)C
InChIInChI=1S/C33H47N2O10P/c1-22(42-30(39)32(3,4)5)44-46(41,45-23(2)43-31(40)33(6,7)8)21-35-27(29(38)34-19-18-28(36)37)20-24-14-16-26(17-15-24)25-12-10-9-11-13-25/h9-17,22-23,27,35H,18-21H2,1-8H3,(H,34,38)(H,36,37)
InChIKeyRSKUVYFADDMYAZ-UHFFFAOYSA-N
MW662.72 g/mol
LogP5.50
Rot. Bonds16

About 3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (PubChem CID 10100895) has the molecular formula C33H47N2O10P and a molecular weight of 662.72 g/mol. Its IUPAC name is 3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
PubChem CID10100895
Molecular FormulaC33H47N2O10P
Molecular Weight662.72 g/mol
Exact Mass662.30
IUPAC Name3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESCC(OC(=O)C(C)(C)C)OP(=O)(CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)OC(C)OC(=O)C(C)(C)C
InChIInChI=1S/C33H47N2O10P/c1-22(42-30(39)32(3,4)5)44-46(41,45-23(2)43-31(40)33(6,7)8)21-35-27(29(38)34-19-18-28(36)37)20-24-14-16-26(17-15-24)25-12-10-9-11-13-25/h9-17,22-23,27,35H,18-21H2,1-8H3,(H,34,38)(H,36,37)
InChIKeyRSKUVYFADDMYAZ-UHFFFAOYSA-N
XLogP5.50
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.72
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10371964
sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
CID 23692081
benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
CID 18648109
3-[[3-(4-phenylphenyl)-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]propanoic acid
CID 19094339
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
3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid
CID 70053612
ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
CID 19094329
3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 173057185
3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 54260175
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70053893

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (CID 10100895) is 3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is CC(OC(=O)C(C)(C)C)OP(=O)(CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)OC(C)OC(=O)C(C)(C)C.
What is the InChIKey of 3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is RSKUVYFADDMYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N2O10P/c1-22(42-30(39)32(3,4)5)44-46(41,45-23(2)43-31(40)33(6,7)8)21-35-27(29(38)34-19-18-28(36)37)20-24-14-16-26(17-15-24)25-12-10-9-11-13-25/h9-17,22-23,27,35H,18-21H2,1-8H3,(H,34,38)(H,36,37).
What are the key properties of 3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 662.72 g/mol, XLogP of 5.50, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 10100895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).