(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid

C27H38N6O8 — CID 18657563

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
SMILESC[C@H](N)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/2C9H11NO2.C6H9N3O2.C3H7NO2/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;7-5(6(10)11)1-4-2-8-3-9-4;1-2(4)3(5)6/h2*1-5,8H,6,10H2,(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,4H2,1H3,(H,5,6)/t2*8-;5-;2-/m0000/s1
InChIKeyYJBONGOYFNXCNU-GPOOOTPOSA-N
MW574.64 g/mol
LogP0.06
Rot. Bonds10

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid (PubChem CID 18657563) has the molecular formula C27H38N6O8 and a molecular weight of 574.64 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
PubChem CID18657563
Molecular FormulaC27H38N6O8
Molecular Weight574.64 g/mol
Exact Mass574.28
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
SMILESC[C@H](N)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/2C9H11NO2.C6H9N3O2.C3H7NO2/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;7-5(6(10)11)1-4-2-8-3-9-4;1-2(4)3(5)6/h2*1-5,8H,6,10H2,(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,4H2,1H3,(H,5,6)/t2*8-;5-;2-/m0000/s1
InChIKeyYJBONGOYFNXCNU-GPOOOTPOSA-N
XLogP0.06
TPSA281.96 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 50.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 173470688
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CID 174719517
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CID 158124498
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CID 88748580
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812
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CID 67449717
2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
CID 517335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid (CID 18657563) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid is C[C@H](N)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid?
The InChIKey is YJBONGOYFNXCNU-GPOOOTPOSA-N. The full InChI is InChI=1S/2C9H11NO2.C6H9N3O2.C3H7NO2/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;7-5(6(10)11)1-4-2-8-3-9-4;1-2(4)3(5)6/h2*1-5,8H,6,10H2,(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,4H2,1H3,(H,5,6)/t2*8-;5-;2-/m0000/s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid?
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid has a molecular weight of 574.64 g/mol, XLogP of 0.06, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid is sourced from PubChem (CID 18657563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).