2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline

C29H38N4O9 — CID 174917493

IUPAC2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline
SMILESNC(CCC(=O)O)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NC(Cc1ccccc1)C(=O)O.Nc1ccccc1
InChIInChI=1S/C9H11NO3.C9H11NO2.C6H7N.C5H9NO4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;6-3(5(9)10)1-2-4(7)8/h1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);1-5H,7H2;3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyASGBMUORJOSLRQ-UHFFFAOYSA-N
MW586.64 g/mol
LogP1.52
Rot. Bonds10

About 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline

2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline (PubChem CID 174917493) has the molecular formula C29H38N4O9 and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline
PubChem CID174917493
Molecular FormulaC29H38N4O9
Molecular Weight586.64 g/mol
Exact Mass586.26
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline
SMILESNC(CCC(=O)O)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NC(Cc1ccccc1)C(=O)O.Nc1ccccc1
InChIInChI=1S/C9H11NO3.C9H11NO2.C6H7N.C5H9NO4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;6-3(5(9)10)1-2-4(7)8/h1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);1-5H,7H2;3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyASGBMUORJOSLRQ-UHFFFAOYSA-N
XLogP1.52
TPSA273.51 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 51.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;aniline
CID 159455369
2-aminoacetic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 66894742
(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine
CID 67111402
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;bis((2S)-2,5-diamino-5-oxopentanoic acid)
CID 23525132
bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid
CID 67572518
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);(2S)-2-aminopentanedioic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid
CID 157074554
4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 68766473
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide
CID 67854900
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline (CID 174917493) is 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline is NC(CCC(=O)O)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NC(Cc1ccccc1)C(=O)O.Nc1ccccc1.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline?
The InChIKey is ASGBMUORJOSLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C9H11NO2.C6H7N.C5H9NO4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;6-3(5(9)10)1-2-4(7)8/h1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);1-5H,7H2;3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline?
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline has a molecular weight of 586.64 g/mol, XLogP of 1.52, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline is sourced from PubChem (CID 174917493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).