2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid

C37H39N3O9 — CID 154620312

IUPAC2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCOC(=O)C(Cc1ccc(OCc2ccccc2)c(-c2cc(C(C(=O)O)N(C)C(=O)OCc3ccccc3)ccc2O)c1)NC(=O)C(C)N
InChIInChI=1S/C37H39N3O9/c1-23(38)34(42)39-30(36(45)47-3)19-26-14-17-32(48-21-24-10-6-4-7-11-24)29(18-26)28-20-27(15-16-31(28)41)33(35(43)44)40(2)37(46)49-22-25-12-8-5-9-13-25/h4-18,20,23,30,33,41H,19,21-22,38H2,1-3H3,(H,39,42)(H,43,44)
InChIKeyWIDLDIKWHWFNOR-UHFFFAOYSA-N
MW669.73 g/mol
LogP4.58
Rot. Bonds14

About 2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid

2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid (PubChem CID 154620312) has the molecular formula C37H39N3O9 and a molecular weight of 669.73 g/mol. Its IUPAC name is 2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
PubChem CID154620312
Molecular FormulaC37H39N3O9
Molecular Weight669.73 g/mol
Exact Mass669.27
IUPAC Name2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCOC(=O)C(Cc1ccc(OCc2ccccc2)c(-c2cc(C(C(=O)O)N(C)C(=O)OCc3ccccc3)ccc2O)c1)NC(=O)C(C)N
InChIInChI=1S/C37H39N3O9/c1-23(38)34(42)39-30(36(45)47-3)19-26-14-17-32(48-21-24-10-6-4-7-11-24)29(18-26)28-20-27(15-16-31(28)41)33(35(43)44)40(2)37(46)49-22-25-12-8-5-9-13-25/h4-18,20,23,30,33,41H,19,21-22,38H2,1-3H3,(H,39,42)(H,43,44)
InChIKeyWIDLDIKWHWFNOR-UHFFFAOYSA-N
XLogP4.58
TPSA177.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.73
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 57379504
(2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid
CID 156535105
benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate
CID 131722734
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 159883769
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 16719165
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11843871

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid (CID 154620312) is 2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid is COC(=O)C(Cc1ccc(OCc2ccccc2)c(-c2cc(C(C(=O)O)N(C)C(=O)OCc3ccccc3)ccc2O)c1)NC(=O)C(C)N.
What is the InChIKey of 2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The InChIKey is WIDLDIKWHWFNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O9/c1-23(38)34(42)39-30(36(45)47-3)19-26-14-17-32(48-21-24-10-6-4-7-11-24)29(18-26)28-20-27(15-16-31(28)41)33(35(43)44)40(2)37(46)49-22-25-12-8-5-9-13-25/h4-18,20,23,30,33,41H,19,21-22,38H2,1-3H3,(H,39,42)(H,43,44).
What are the key properties of 2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid has a molecular weight of 669.73 g/mol, XLogP of 4.58, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 154620312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).