azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid

C20H30N4O5 — CID 158661642

IUPACazane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1ccc(O)cc1)C(=O)O.CNC(Cc1ccc(O)cc1)C(N)=O.N
InChIInChI=1S/C10H14N2O2.C10H13NO3.H3N/c1-12-9(10(11)14)6-7-2-4-8(13)5-3-7;1-11-9(10(13)14)6-7-2-4-8(12)5-3-7;/h2-5,9,12-13H,6H2,1H3,(H2,11,14);2-5,9,11-12H,6H2,1H3,(H,13,14);1H3
InChIKeyRHIWUYBOKSVRAI-UHFFFAOYSA-N
MW406.48 g/mol
LogP0.78
Rot. Bonds8

About azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid

azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid (PubChem CID 158661642) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Nameazane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
PubChem CID158661642
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Nameazane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1ccc(O)cc1)C(=O)O.CNC(Cc1ccc(O)cc1)C(N)=O.N
InChIInChI=1S/C10H14N2O2.C10H13NO3.H3N/c1-12-9(10(11)14)6-7-2-4-8(13)5-3-7;1-11-9(10(13)14)6-7-2-4-8(12)5-3-7;/h2-5,9,12-13H,6H2,1H3,(H2,11,14);2-5,9,11-12H,6H2,1H3,(H,13,14);1H3
InChIKeyRHIWUYBOKSVRAI-UHFFFAOYSA-N
XLogP0.78
TPSA179.91 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 50.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid
CID 91120365
2-(methylamino)-3-(4-methylphenyl)propanamide
CID 59568547
2-hydrazinyl-3-(4-hydroxyphenyl)propanamide
CID 144742434
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine
CID 174361704
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
CID 175700349

Frequently Asked Questions

What is the IUPAC name of azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid?
The IUPAC name of azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid (CID 158661642) is azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid.
What is the SMILES notation for azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid?
The canonical SMILES for azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid is CNC(Cc1ccc(O)cc1)C(=O)O.CNC(Cc1ccc(O)cc1)C(N)=O.N.
What is the InChIKey of azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid?
The InChIKey is RHIWUYBOKSVRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.C10H13NO3.H3N/c1-12-9(10(11)14)6-7-2-4-8(13)5-3-7;1-11-9(10(13)14)6-7-2-4-8(12)5-3-7;/h2-5,9,12-13H,6H2,1H3,(H2,11,14);2-5,9,11-12H,6H2,1H3,(H,13,14);1H3.
What are the key properties of azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid?
azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid has a molecular weight of 406.48 g/mol, XLogP of 0.78, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 158661642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).