2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C24H39N3O9P+ — CID 59153663

IUPAC2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OCC(CNC(C)C(=O)NC(Cc1ccccc1)C(=O)O)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C24H38N3O9P/c1-17(2)24(31)34-16-20(36-37(32,33)35-13-12-27(4,5)6)15-25-18(3)22(28)26-21(23(29)30)14-19-10-8-7-9-11-19/h7-11,18,20-21,25H,1,12-16H2,2-6H3,(H2-,26,28,29,30,32,33)/p+1
InChIKeyVEUGFEOUHUGUCS-UHFFFAOYSA-O
MW544.56 g/mol
LogP1.10
Rot. Bonds17

About 2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 59153663) has the molecular formula C24H39N3O9P+ and a molecular weight of 544.56 g/mol. Its IUPAC name is 2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID59153663
Molecular FormulaC24H39N3O9P+
Molecular Weight544.56 g/mol
Exact Mass544.24
IUPAC Name2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OCC(CNC(C)C(=O)NC(Cc1ccccc1)C(=O)O)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C24H38N3O9P/c1-17(2)24(31)34-16-20(36-37(32,33)35-13-12-27(4,5)6)15-25-18(3)22(28)26-21(23(29)30)14-19-10-8-7-9-11-19/h7-11,18,20-21,25H,1,12-16H2,2-6H3,(H2-,26,28,29,30,32,33)/p+1
InChIKeyVEUGFEOUHUGUCS-UHFFFAOYSA-O
XLogP1.10
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy(2-methylprop-2-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 101072328
(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54392610
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxyamino)propanoyl]amino]propanoic acid
CID 142703988
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 59153663) is 2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is C=C(C)C(=O)OCC(CNC(C)C(=O)NC(Cc1ccccc1)C(=O)O)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VEUGFEOUHUGUCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H38N3O9P/c1-17(2)24(31)34-16-20(36-37(32,33)35-13-12-27(4,5)6)15-25-18(3)22(28)26-21(23(29)30)14-19-10-8-7-9-11-19/h7-11,18,20-21,25H,1,12-16H2,2-6H3,(H2-,26,28,29,30,32,33)/p+1.
What are the key properties of 2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 544.56 g/mol, XLogP of 1.10, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 59153663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).