(2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid

C13H20N2O4 — CID 154936513

IUPAC(2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid
SMILESCNC(O)c1ccc(C[C@H](NC)C(=O)O)cc1OC
InChIInChI=1S/C13H20N2O4/c1-14-10(13(17)18)6-8-4-5-9(12(16)15-2)11(7-8)19-3/h4-5,7,10,12,14-16H,6H2,1-3H3,(H,17,18)/t10-,12?/m0/s1
InChIKeyICNSTBLDUNOUPE-NUHJPDEHSA-N
MW268.31 g/mol
LogP0.12
Rot. Bonds7

About (2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid

(2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid (PubChem CID 154936513) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid
PubChem CID154936513
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid
SMILESCNC(O)c1ccc(C[C@H](NC)C(=O)O)cc1OC
InChIInChI=1S/C13H20N2O4/c1-14-10(13(17)18)6-8-4-5-9(12(16)15-2)11(7-8)19-3/h4-5,7,10,12,14-16H,6H2,1-3H3,(H,17,18)/t10-,12?/m0/s1
InChIKeyICNSTBLDUNOUPE-NUHJPDEHSA-N
XLogP0.12
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
CID 45359257
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 116932024
(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 57173897
(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 54204153
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
CID 59075719
(2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid
CID 59075740
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid (CID 154936513) is (2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid is CNC(O)c1ccc(C[C@H](NC)C(=O)O)cc1OC.
What is the InChIKey of (2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid?
The InChIKey is ICNSTBLDUNOUPE-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-14-10(13(17)18)6-8-4-5-9(12(16)15-2)11(7-8)19-3/h4-5,7,10,12,14-16H,6H2,1-3H3,(H,17,18)/t10-,12?/m0/s1.
What are the key properties of (2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid?
(2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 154936513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).