(2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid

C18H25N3O4 — CID 97192011

IUPAC(2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid
SMILESCOc1cc(C)cc(OC)c1[C@H](C(=O)O)N(C)CCc1cnn(C)c1
InChIInChI=1S/C18H25N3O4/c1-12-8-14(24-4)16(15(9-12)25-5)17(18(22)23)20(2)7-6-13-10-19-21(3)11-13/h8-11,17H,6-7H2,1-5H3,(H,22,23)/t17-/m1/s1
InChIKeyMZTGMBNSJXAVFW-QGZVFWFLSA-N
MW347.42 g/mol
LogP2.05
Rot. Bonds8

About (2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid

(2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid (PubChem CID 97192011) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid
PubChem CID97192011
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid
SMILESCOc1cc(C)cc(OC)c1[C@H](C(=O)O)N(C)CCc1cnn(C)c1
InChIInChI=1S/C18H25N3O4/c1-12-8-14(24-4)16(15(9-12)25-5)17(18(22)23)20(2)7-6-13-10-19-21(3)11-13/h8-11,17H,6-7H2,1-5H3,(H,22,23)/t17-/m1/s1
InChIKeyMZTGMBNSJXAVFW-QGZVFWFLSA-N
XLogP2.05
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid?
The IUPAC name of (2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid (CID 97192011) is (2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid?
The canonical SMILES for (2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid is COc1cc(C)cc(OC)c1[C@H](C(=O)O)N(C)CCc1cnn(C)c1.
What is the InChIKey of (2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid?
The InChIKey is MZTGMBNSJXAVFW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12-8-14(24-4)16(15(9-12)25-5)17(18(22)23)20(2)7-6-13-10-19-21(3)11-13/h8-11,17H,6-7H2,1-5H3,(H,22,23)/t17-/m1/s1.
What are the key properties of (2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid?
(2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid has a molecular weight of 347.42 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 97192011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).