3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

C21H26N2O5 — CID 122005019

IUPAC3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cccc(C(NC(=O)N(C)CC(C)C(=O)O)c2cccc(OC)c2)c1
InChIInChI=1S/C21H26N2O5/c1-14(20(24)25)13-23(2)21(26)22-19(15-7-5-9-17(11-15)27-3)16-8-6-10-18(12-16)28-4/h5-12,14,19H,13H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyYFLJGWQXWZOXFO-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.16
Rot. Bonds8

About 3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122005019) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122005019
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cccc(C(NC(=O)N(C)CC(C)C(=O)O)c2cccc(OC)c2)c1
InChIInChI=1S/C21H26N2O5/c1-14(20(24)25)13-23(2)21(26)22-19(15-7-5-9-17(11-15)27-3)16-8-6-10-18(12-16)28-4/h5-12,14,19H,13H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyYFLJGWQXWZOXFO-UHFFFAOYSA-N
XLogP3.16
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004022
3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008787
3-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoyl-methylamino]propanoic acid
CID 122003516
2-methyl-3-[methyl-[2-(3-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
CID 119228819
3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000754
3-fluoro-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 105465807
(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79009414
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
3-[[(3-methoxyphenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 55105416
3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008969
3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006874

Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122005019) is 3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is COc1cccc(C(NC(=O)N(C)CC(C)C(=O)O)c2cccc(OC)c2)c1.
What is the InChIKey of 3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is YFLJGWQXWZOXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-14(20(24)25)13-23(2)21(26)22-19(15-7-5-9-17(11-15)27-3)16-8-6-10-18(12-16)28-4/h5-12,14,19H,13H2,1-4H3,(H,22,26)(H,24,25).
What are the key properties of 3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 386.45 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122005019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).