(2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid

C16H21N3O2 — CID 97204167

IUPAC(2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid
SMILESCCc1cccc([C@H](C(=O)O)N(C)Cc2cnn(C)c2)c1
InChIInChI=1S/C16H21N3O2/c1-4-12-6-5-7-14(8-12)15(16(20)21)18(2)10-13-9-17-19(3)11-13/h5-9,11,15H,4,10H2,1-3H3,(H,20,21)/t15-/m1/s1
InChIKeyCNTLCKXTXKQOAQ-OAHLLOKOSA-N
MW287.36 g/mol
LogP2.24
Rot. Bonds6

About (2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid

(2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid (PubChem CID 97204167) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid
PubChem CID97204167
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid
SMILESCCc1cccc([C@H](C(=O)O)N(C)Cc2cnn(C)c2)c1
InChIInChI=1S/C16H21N3O2/c1-4-12-6-5-7-14(8-12)15(16(20)21)18(2)10-13-9-17-19(3)11-13/h5-9,11,15H,4,10H2,1-3H3,(H,20,21)/t15-/m1/s1
InChIKeyCNTLCKXTXKQOAQ-OAHLLOKOSA-N
XLogP2.24
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of (2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid (CID 97204167) is (2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for (2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid is CCc1cccc([C@H](C(=O)O)N(C)Cc2cnn(C)c2)c1.
What is the InChIKey of (2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid?
The InChIKey is CNTLCKXTXKQOAQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-12-6-5-7-14(8-12)15(16(20)21)18(2)10-13-9-17-19(3)11-13/h5-9,11,15H,4,10H2,1-3H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid?
(2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 97204167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).