2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid

C21H33N5O6 — CID 175083689

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
SMILESCC(C)CC(N)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H11NO2.C6H9N3O2.C6H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-5(6(10)11)1-4-2-8-3-9-4;1-4(2)3-5(7)6(8)9/h1-5,8H,6,10H2,(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyPFAVOBKVWKPCAK-UHFFFAOYSA-N
MW451.52 g/mol
LogP0.45
Rot. Bonds9

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid

2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid (PubChem CID 175083689) has the molecular formula C21H33N5O6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
PubChem CID175083689
Molecular FormulaC21H33N5O6
Molecular Weight451.52 g/mol
Exact Mass451.24
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
SMILESCC(C)CC(N)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H11NO2.C6H9N3O2.C6H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-5(6(10)11)1-4-2-8-3-9-4;1-4(2)3-5(7)6(8)9/h1-5,8H,6,10H2,(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyPFAVOBKVWKPCAK-UHFFFAOYSA-N
XLogP0.45
TPSA218.64 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 50.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
CID 18657563
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid
CID 66911727
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid
CID 174909825
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 22323802
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18497987

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid (CID 175083689) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid is CC(C)CC(N)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid?
The InChIKey is PFAVOBKVWKPCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C6H9N3O2.C6H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-5(6(10)11)1-4-2-8-3-9-4;1-4(2)3-5(7)6(8)9/h1-5,8H,6,10H2,(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9).
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid has a molecular weight of 451.52 g/mol, XLogP of 0.45, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid is sourced from PubChem (CID 175083689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).