2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid

C20H23NO7 — CID 113235741

IUPAC2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N(C)C(=O)OCc2ccccc2)c(OC)c1OC
InChIInChI=1S/C20H23NO7/c1-21(20(24)28-12-13-8-6-5-7-9-13)16(19(22)23)14-10-11-15(25-2)18(27-4)17(14)26-3/h5-11,16H,12H2,1-4H3,(H,22,23)
InChIKeyRNNINJKDIPPBFA-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.11
Rot. Bonds8

About 2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid

2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid (PubChem CID 113235741) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid
PubChem CID113235741
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N(C)C(=O)OCc2ccccc2)c(OC)c1OC
InChIInChI=1S/C20H23NO7/c1-21(20(24)28-12-13-8-6-5-7-9-13)16(19(22)23)14-10-11-15(25-2)18(27-4)17(14)26-3/h5-11,16H,12H2,1-4H3,(H,22,23)
InChIKeyRNNINJKDIPPBFA-UHFFFAOYSA-N
XLogP3.11
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid?
The IUPAC name of 2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid (CID 113235741) is 2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid?
The canonical SMILES for 2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid is COc1ccc(C(C(=O)O)N(C)C(=O)OCc2ccccc2)c(OC)c1OC.
What is the InChIKey of 2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid?
The InChIKey is RNNINJKDIPPBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7/c1-21(20(24)28-12-13-8-6-5-7-9-13)16(19(22)23)14-10-11-15(25-2)18(27-4)17(14)26-3/h5-11,16H,12H2,1-4H3,(H,22,23).
What are the key properties of 2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid?
2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid has a molecular weight of 389.40 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid is sourced from PubChem (CID 113235741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).