(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

C31H48N8O11 — CID 70129922

IUPAC(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
SMILESNC(=O)CC[C@H](N)C(=O)O.NCCc1cnc[nH]1.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO3.C9H11NO2.C5H9N3.C5H10N2O3.C3H7NO3/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;6-2-1-5-3-7-4-8-5;6-3(5(9)10)1-2-4(7)8;4-2(1-5)3(6)7/h1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);3-4H,1-2,6H2,(H,7,8);3H,1-2,6H2,(H2,7,8)(H,9,10);2,5H,1,4H2,(H,6,7)/t2*8-;;3-;2-/m00.00/s1
InChIKeyNXICQAJKWXWGRT-JTVAISDESA-N
MW708.77 g/mol
LogP-2.05
Rot. Bonds14

About (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

(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 (PubChem CID 70129922) has the molecular formula C31H48N8O11 and a molecular weight of 708.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70129922
Molecular FormulaC31H48N8O11
Molecular Weight708.77 g/mol
Exact Mass708.34
IUPAC Name(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
SMILESNC(=O)CC[C@H](N)C(=O)O.NCCc1cnc[nH]1.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO3.C9H11NO2.C5H9N3.C5H10N2O3.C3H7NO3/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;6-2-1-5-3-7-4-8-5;6-3(5(9)10)1-2-4(7)8;4-2(1-5)3(6)7/h1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);3-4H,1-2,6H2,(H,7,8);3H,1-2,6H2,(H2,7,8)(H,9,10);2,5H,1,4H2,(H,6,7)/t2*8-;;3-;2-/m00.00/s1
InChIKeyNXICQAJKWXWGRT-JTVAISDESA-N
XLogP-2.05
TPSA391.53 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.77
LogP ≤ 5-2.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

(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
2-aminoacetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174882027
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid
CID 69258316
2-[[5-amino-2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19952526
(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine
CID 67111402
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 70284210
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18742468
2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18498744
2-(1H-imidazol-5-yl)ethanamine;phenol
CID 67627701
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
CID 18657563

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)CC[C@H](N)C(=O)O.NCCc1cnc[nH]1.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is NXICQAJKWXWGRT-JTVAISDESA-N. The full InChI is InChI=1S/C9H11NO3.C9H11NO2.C5H9N3.C5H10N2O3.C3H7NO3/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;6-2-1-5-3-7-4-8-5;6-3(5(9)10)1-2-4(7)8;4-2(1-5)3(6)7/h1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);3-4H,1-2,6H2,(H,7,8);3H,1-2,6H2,(H2,7,8)(H,9,10);2,5H,1,4H2,(H,6,7)/t2*8-;;3-;2-/m00.00/s1.
What are the key properties of (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?
(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 has a molecular weight of 708.77 g/mol, XLogP of -2.05, 14 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70129922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).