2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid

C13H19NO4 — CID 43754392

IUPAC2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid
SMILESCOc1cc(OC)cc(C(NC(C)C)C(=O)O)c1
InChIInChI=1S/C13H19NO4/c1-8(2)14-12(13(15)16)9-5-10(17-3)7-11(6-9)18-4/h5-8,12,14H,1-4H3,(H,15,16)
InChIKeyCUNQBFXIUKANRW-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.83
Rot. Bonds6

About 2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid

2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid (PubChem CID 43754392) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid
PubChem CID43754392
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid
SMILESCOc1cc(OC)cc(C(NC(C)C)C(=O)O)c1
InChIInChI=1S/C13H19NO4/c1-8(2)14-12(13(15)16)9-5-10(17-3)7-11(6-9)18-4/h5-8,12,14H,1-4H3,(H,15,16)
InChIKeyCUNQBFXIUKANRW-UHFFFAOYSA-N
XLogP1.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 58785891
2-(3,4-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754348
methyl 2-(3-methoxyphenyl)-2-(propan-2-ylamino)acetate
CID 60786504
methyl 2-(butan-2-ylamino)-2-(3,5-dimethoxyphenyl)acetate
CID 61024922
2-(3,5-dimethoxyphenyl)-2-(2-methylpropylamino)acetamide
CID 54891131
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
2-(cyclopropylamino)-2-(3,5-dimethoxyphenyl)acetamide
CID 60796181
(2S)-2-(3,5-dimethoxyanilino)propanoic acid
CID 54357232
2-(4-methoxyphenyl)-2-(1-phenylethylamino)acetic acid
CID 82344765
methyl 3-(3,5-dimethoxyphenyl)-3-hydroxy-2-methylpropanoate
CID 55071502
methyl (2R)-2-chloro-2-(3,5-dimethoxyphenyl)acetate
CID 94376627
2-(4-ethylphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754325

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid (CID 43754392) is 2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid is COc1cc(OC)cc(C(NC(C)C)C(=O)O)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid?
The InChIKey is CUNQBFXIUKANRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(2)14-12(13(15)16)9-5-10(17-3)7-11(6-9)18-4/h5-8,12,14H,1-4H3,(H,15,16).
What are the key properties of 2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid?
2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid is sourced from PubChem (CID 43754392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).