2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid

C12H16N2O4 — CID 22818402

IUPAC2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid
SMILESC[C@H](N)C(=O)N(C)C(C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H16N2O4/c1-7(13)11(16)14(2)10(12(17)18)8-3-5-9(15)6-4-8/h3-7,10,15H,13H2,1-2H3,(H,17,18)/t7-,10?/m0/s1
InChIKeyFAVGSOMZFZDRMB-BYDSUWOYSA-N
MW252.27 g/mol
LogP0.32
Rot. Bonds4

About 2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid

2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid (PubChem CID 22818402) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid
PubChem CID22818402
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid
SMILESC[C@H](N)C(=O)N(C)C(C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H16N2O4/c1-7(13)11(16)14(2)10(12(17)18)8-3-5-9(15)6-4-8/h3-7,10,15H,13H2,1-2H3,(H,17,18)/t7-,10?/m0/s1
InChIKeyFAVGSOMZFZDRMB-BYDSUWOYSA-N
XLogP0.32
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(dimethylamino)-2-(4-hydroxyphenyl)acetic acid
CID 93297353
2-amino-N-(4-hydroxyphenyl)-N-methylpropanamide
CID 23221170
(2S)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 61146195
(2R)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 78973192
(2R)-2-amino-N-methyl-N-[1-(4-methylphenyl)ethyl]propanamide
CID 78973314
3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid
CID 84750142
2-(4-hydroxy-N-methylanilino)-2-phenylacetic acid
CID 20993991
2-[2-aminopropanoyl(methyl)amino]propanoic acid
CID 62637086
(2R)-2-amino-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide;hydrochloride
CID 119275395
2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 102065194
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11987880
2-amino-N-(2,2-diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]propanamide
CID 18357220

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid?
The IUPAC name of 2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid (CID 22818402) is 2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid is C[C@H](N)C(=O)N(C)C(C(=O)O)c1ccc(O)cc1.
What is the InChIKey of 2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid?
The InChIKey is FAVGSOMZFZDRMB-BYDSUWOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(13)11(16)14(2)10(12(17)18)8-3-5-9(15)6-4-8/h3-7,10,15H,13H2,1-2H3,(H,17,18)/t7-,10?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid?
2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminopropanoyl]-methylamino]-2-(4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 22818402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).