2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid

C30H34N2O6 — CID 75044679

IUPAC2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid
SMILESCOC(=O)N(Cc1cc(N(C)C(C)=O)ccc1Oc1cccc(C(C)C(=O)O)c1)C(C)Cc1ccccc1
InChIInChI=1S/C30H34N2O6/c1-20(16-23-10-7-6-8-11-23)32(30(36)37-5)19-25-17-26(31(4)22(3)33)14-15-28(25)38-27-13-9-12-24(18-27)21(2)29(34)35/h6-15,17-18,20-21H,16,19H2,1-5H3,(H,34,35)
InChIKeyVZAMTVODYOVDJG-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.85
Rot. Bonds10

About 2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid

2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid (PubChem CID 75044679) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid
PubChem CID75044679
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Name2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid
SMILESCOC(=O)N(Cc1cc(N(C)C(C)=O)ccc1Oc1cccc(C(C)C(=O)O)c1)C(C)Cc1ccccc1
InChIInChI=1S/C30H34N2O6/c1-20(16-23-10-7-6-8-11-23)32(30(36)37-5)19-25-17-26(31(4)22(3)33)14-15-28(25)38-27-13-9-12-24(18-27)21(2)29(34)35/h6-15,17-18,20-21H,16,19H2,1-5H3,(H,34,35)
InChIKeyVZAMTVODYOVDJG-UHFFFAOYSA-N
XLogP5.85
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic 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

ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate
CID 76742156
2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid
CID 44538030
ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate
CID 76742153
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate
CID 72806893
dimethylamino 2-(3-phenoxyphenyl)propanoate
CID 174905214
N-ethoxy-2-(3-phenoxyphenyl)propanamide
CID 46190731
2-(3-propan-2-yloxyphenyl)propanoic acid
CID 67024169
N,N-dimethyl-2-(3-phenoxyphenyl)propanamide
CID 21328452
2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid
CID 66875220
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567
2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid
CID 67709050
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid (CID 75044679) is 2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid is COC(=O)N(Cc1cc(N(C)C(C)=O)ccc1Oc1cccc(C(C)C(=O)O)c1)C(C)Cc1ccccc1.
What is the InChIKey of 2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid?
The InChIKey is VZAMTVODYOVDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-20(16-23-10-7-6-8-11-23)32(30(36)37-5)19-25-17-26(31(4)22(3)33)14-15-28(25)38-27-13-9-12-24(18-27)21(2)29(34)35/h6-15,17-18,20-21H,16,19H2,1-5H3,(H,34,35).
What are the key properties of 2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid?
2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid has a molecular weight of 518.61 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 75044679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).