2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

C17H32N6O7 — CID 174815997

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNC(Cc1cnc[nH]1)C(=O)O.NCCCCC(N)C(=O)O.O=C(O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C6H9N3O2.C6H14N2O2.C5H9NO3/c7-5(6(10)11)1-4-2-8-3-9-4;7-4-2-1-3-5(8)6(9)10;7-3-1-4(5(8)9)6-2-3/h2-3,5H,1,7H2,(H,8,9)(H,10,11);5H,1-4,7-8H2,(H,9,10);3-4,6-7H,1-2H2,(H,8,9)/t;;3-,4+/m..1/s1
InChIKeyLQRKAMCZEZIESJ-DWMULOEHSA-N
MW432.48 g/mol
LogP-2.31
Rot. Bonds9

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 174815997) has the molecular formula C17H32N6O7 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID174815997
Molecular FormulaC17H32N6O7
Molecular Weight432.48 g/mol
Exact Mass432.23
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNC(Cc1cnc[nH]1)C(=O)O.NCCCCC(N)C(=O)O.O=C(O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C6H9N3O2.C6H14N2O2.C5H9NO3/c7-5(6(10)11)1-4-2-8-3-9-4;7-4-2-1-3-5(8)6(9)10;7-3-1-4(5(8)9)6-2-3/h2-3,5H,1,7H2,(H,8,9)(H,10,11);5H,1-4,7-8H2,(H,9,10);3-4,6-7H,1-2H2,(H,8,9)/t;;3-,4+/m..1/s1
InChIKeyLQRKAMCZEZIESJ-DWMULOEHSA-N
XLogP-2.31
TPSA250.90 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 5-2.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87858310
(2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione
CID 57187110
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174052853
2-aminoacetic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyrrolidine-2-carboxylic acid
CID 66800763
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
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-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid
CID 18976964

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid (CID 174815997) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid is NC(Cc1cnc[nH]1)C(=O)O.NCCCCC(N)C(=O)O.O=C(O)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is LQRKAMCZEZIESJ-DWMULOEHSA-N. The full InChI is InChI=1S/C6H9N3O2.C6H14N2O2.C5H9NO3/c7-5(6(10)11)1-4-2-8-3-9-4;7-4-2-1-3-5(8)6(9)10;7-3-1-4(5(8)9)6-2-3/h2-3,5H,1,7H2,(H,8,9)(H,10,11);5H,1-4,7-8H2,(H,9,10);3-4,6-7H,1-2H2,(H,8,9)/t;;3-,4+/m..1/s1.
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 432.48 g/mol, XLogP of -2.31, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174815997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).