(3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid

C16H21N3O2 — CID 164639545

IUPAC(3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid
SMILESCn1ccnc1CN[C@H](c1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-16(2,15(20)21)14(12-7-5-4-6-8-12)18-11-13-17-9-10-19(13)3/h4-10,14,18H,11H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeySVNZZYUKWXUOGT-CQSZACIVSA-N
MW287.36 g/mol
LogP2.36
Rot. Bonds6

About (3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid

(3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid (PubChem CID 164639545) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid
PubChem CID164639545
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid
SMILESCn1ccnc1CN[C@H](c1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-16(2,15(20)21)14(12-7-5-4-6-8-12)18-11-13-17-9-10-19(13)3/h4-10,14,18H,11H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeySVNZZYUKWXUOGT-CQSZACIVSA-N
XLogP2.36
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid (CID 164639545) is (3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid is Cn1ccnc1CN[C@H](c1ccccc1)C(C)(C)C(=O)O.
What is the InChIKey of (3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid?
The InChIKey is SVNZZYUKWXUOGT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,15(20)21)14(12-7-5-4-6-8-12)18-11-13-17-9-10-19(13)3/h4-10,14,18H,11H2,1-3H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid?
(3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 164639545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).