(3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid

C18H25N3O3 — CID 171359065

IUPAC(3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid
SMILESCOCCn1cc(CN[C@H](c2ccccc2)C(C)(C)C(=O)O)cn1
InChIInChI=1S/C18H25N3O3/c1-18(2,17(22)23)16(15-7-5-4-6-8-15)19-11-14-12-20-21(13-14)9-10-24-3/h4-8,12-13,16,19H,9-11H2,1-3H3,(H,22,23)/t16-/m1/s1
InChIKeyCHYLWRJNBRHZSC-MRXNPFEDSA-N
MW331.42 g/mol
LogP2.47
Rot. Bonds9

About (3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid

(3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid (PubChem CID 171359065) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid
PubChem CID171359065
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid
SMILESCOCCn1cc(CN[C@H](c2ccccc2)C(C)(C)C(=O)O)cn1
InChIInChI=1S/C18H25N3O3/c1-18(2,17(22)23)16(15-7-5-4-6-8-15)19-11-14-12-20-21(13-14)9-10-24-3/h4-8,12-13,16,19H,9-11H2,1-3H3,(H,22,23)/t16-/m1/s1
InChIKeyCHYLWRJNBRHZSC-MRXNPFEDSA-N
XLogP2.47
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid with MolForge

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Related Compounds

(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetic acid
CID 122037992
methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate
CID 64830787
methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-2-phenylacetate
CID 62128125
2-(1-benzylpyrazol-4-yl)-N-[1-(2-methoxyethyl)pyrazol-3-yl]acetamide
CID 166259503
2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine
CID 114334601
N-[2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenyl]acetamide
CID 66418036
(4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one
CID 129324792
N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65047705
methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate
CID 97223127
methyl (2S,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate
CID 97223126
phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate
CID 58592595
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-(1-phenyltriazol-4-yl)propan-2-yl]urea
CID 71857033

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid (CID 171359065) is (3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid is COCCn1cc(CN[C@H](c2ccccc2)C(C)(C)C(=O)O)cn1.
What is the InChIKey of (3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid?
The InChIKey is CHYLWRJNBRHZSC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,17(22)23)16(15-7-5-4-6-8-15)19-11-14-12-20-21(13-14)9-10-24-3/h4-8,12-13,16,19H,9-11H2,1-3H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid?
(3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid has a molecular weight of 331.42 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid is sourced from PubChem (CID 171359065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).