(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine

C22H30N2O7 — CID 67111402

IUPAC(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine
SMILESNCCc1ccccc1.N[C@H](CCC(=O)O)C(=O)O.O=C(O)CCc1ccc(O)cc1
InChIInChI=1S/C9H10O3.C8H11N.C5H9NO4/c10-8-4-1-7(2-5-8)3-6-9(11)12;9-7-6-8-4-2-1-3-5-8;6-3(5(9)10)1-2-4(7)8/h1-2,4-5,10H,3,6H2,(H,11,12);1-5H,6-7,9H2;3H,1-2,6H2,(H,7,8)(H,9,10)/t;;3-/m..1/s1
InChIKeyQCYKEYIJUNFBEK-CFMHHUGTSA-N
MW434.49 g/mol
LogP1.86
Rot. Bonds9

About (2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine

(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine (PubChem CID 67111402) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is (2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine.

Molecular Properties

Compound Name(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine
PubChem CID67111402
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine
SMILESNCCc1ccccc1.N[C@H](CCC(=O)O)C(=O)O.O=C(O)CCc1ccc(O)cc1
InChIInChI=1S/C9H10O3.C8H11N.C5H9NO4/c10-8-4-1-7(2-5-8)3-6-9(11)12;9-7-6-8-4-2-1-3-5-8;6-3(5(9)10)1-2-4(7)8/h1-2,4-5,10H,3,6H2,(H,11,12);1-5H,6-7,9H2;3H,1-2,6H2,(H,7,8)(H,9,10)/t;;3-/m..1/s1
InChIKeyQCYKEYIJUNFBEK-CFMHHUGTSA-N
XLogP1.86
TPSA184.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 51.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline
CID 174917493
(2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine
CID 3045698
(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
2-aminoacetic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 66894742
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
(2S)-2-aminopentanedioic acid;benzene
CID 161035359
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;bis((2S)-2,5-diamino-5-oxopentanoic acid)
CID 23525132
sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone
CID 161124735
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;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(1H-imidazol-5-yl)ethanamine
CID 70129922
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799

Frequently Asked Questions

What is the IUPAC name of (2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine?
The IUPAC name of (2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine (CID 67111402) is (2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine.
What is the SMILES notation for (2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine?
The canonical SMILES for (2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine is NCCc1ccccc1.N[C@H](CCC(=O)O)C(=O)O.O=C(O)CCc1ccc(O)cc1.
What is the InChIKey of (2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine?
The InChIKey is QCYKEYIJUNFBEK-CFMHHUGTSA-N. The full InChI is InChI=1S/C9H10O3.C8H11N.C5H9NO4/c10-8-4-1-7(2-5-8)3-6-9(11)12;9-7-6-8-4-2-1-3-5-8;6-3(5(9)10)1-2-4(7)8/h1-2,4-5,10H,3,6H2,(H,11,12);1-5H,6-7,9H2;3H,1-2,6H2,(H,7,8)(H,9,10)/t;;3-/m..1/s1.
What are the key properties of (2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine?
(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine has a molecular weight of 434.49 g/mol, XLogP of 1.86, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine is sourced from PubChem (CID 67111402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).