(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid

C12H17NO3 — CID 93297247

IUPAC(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@](C)(C(=O)O)N(C)C)cc1
InChIInChI=1S/C12H17NO3/c1-12(11(14)15,13(2)3)9-5-7-10(16-4)8-6-9/h5-8H,1-4H3,(H,14,15)/t12-/m0/s1
InChIKeyXNZTXCNZGNIBDP-LBPRGKRZSA-N
MW223.27 g/mol
LogP1.56
Rot. Bonds4

About (2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid

(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid (PubChem CID 93297247) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid
PubChem CID93297247
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@](C)(C(=O)O)N(C)C)cc1
InChIInChI=1S/C12H17NO3/c1-12(11(14)15,13(2)3)9-5-7-10(16-4)8-6-9/h5-8H,1-4H3,(H,14,15)/t12-/m0/s1
InChIKeyXNZTXCNZGNIBDP-LBPRGKRZSA-N
XLogP1.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(dimethylamino)-2-phenylpropanoic acid
CID 51374247
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)propanoic acid
CID 51887906
(2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid
CID 97034755
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
N-[2-(4-methoxyphenyl)propan-2-yl]-N-methylhydroxylamine
CID 82606296
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetic acid
CID 22575053
CID 102373172
CID 102373172
1-[(1R)-1-(4-methoxyphenyl)-1-phenylethyl]-1,3-dimethylurea
CID 134998712
2-hydroxy-3-(4-methoxyphenyl)-2,3-dimethylhexanoic acid
CID 69226482
2-fluoro-3-hydroxy-2-(4-methoxyphenyl)propanoic acid
CID 178069043

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid (CID 93297247) is (2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid is COc1ccc([C@@](C)(C(=O)O)N(C)C)cc1.
What is the InChIKey of (2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid?
The InChIKey is XNZTXCNZGNIBDP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(11(14)15,13(2)3)9-5-7-10(16-4)8-6-9/h5-8H,1-4H3,(H,14,15)/t12-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid?
(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 93297247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).