(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

C50H82N8O17 — CID 157074554

IUPAC(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
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO3.2C9H11NO2.C6H14N2O2.2C6H13NO2.C5H9NO4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2*10-8(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;2*1-4(2)3-5(7)6(8)9;6-3(5(9)10)1-2-4(7)8/h1-4,8,11H,5,10H2,(H,12,13);2*1-5,8H,6,10H2,(H,11,12);5H,1-4,7-8H2,(H,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);3H,1-2,6H2,(H,7,8)(H,9,10)/t3*8-;3*5-;3-/m0000000/s1
InChIKeyACUZEBZJNJBHHD-FNIFRPRRSA-N
MW1067.24 g/mol
LogP1.31
Rot. Bonds24

About (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

(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 (PubChem CID 157074554) has the molecular formula C50H82N8O17 and a molecular weight of 1067.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157074554
Molecular FormulaC50H82N8O17
Molecular Weight1067.24 g/mol
Exact Mass1066.58
IUPAC Name(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
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO3.2C9H11NO2.C6H14N2O2.2C6H13NO2.C5H9NO4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2*10-8(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;2*1-4(2)3-5(7)6(8)9;6-3(5(9)10)1-2-4(7)8/h1-4,8,11H,5,10H2,(H,12,13);2*1-5,8H,6,10H2,(H,11,12);5H,1-4,7-8H2,(H,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);3H,1-2,6H2,(H,7,8)(H,9,10)/t3*8-;3*5-;3-/m0000000/s1
InChIKeyACUZEBZJNJBHHD-FNIFRPRRSA-N
XLogP1.31
TPSA526.79 Ų
H-Bond Donors17
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.24
LogP ≤ 51.31
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 68766473
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline
CID 174917493
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174159961
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid
CID 135206229
(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid
CID 67531425
2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 22323802
(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine
CID 67111402
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)
CID 174884424
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid)
CID 66625016
4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696830
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19954091

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is ACUZEBZJNJBHHD-FNIFRPRRSA-N. The full InChI is InChI=1S/C9H11NO3.2C9H11NO2.C6H14N2O2.2C6H13NO2.C5H9NO4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2*10-8(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;2*1-4(2)3-5(7)6(8)9;6-3(5(9)10)1-2-4(7)8/h1-4,8,11H,5,10H2,(H,12,13);2*1-5,8H,6,10H2,(H,11,12);5H,1-4,7-8H2,(H,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);3H,1-2,6H2,(H,7,8)(H,9,10)/t3*8-;3*5-;3-/m0000000/s1.
What are the key properties of (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?
(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 has a molecular weight of 1067.24 g/mol, XLogP of 1.31, 24 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157074554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).