2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid

C11H18N4O6 — CID 18976964

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid
SMILESNC(CCC(=O)O)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C5H9NO4/c7-5(6(10)11)1-4-2-8-3-9-4;6-3(5(9)10)1-2-4(7)8/h2-3,5H,1,7H2,(H,8,9)(H,10,11);3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeySJHOBWUQRVIODN-UHFFFAOYSA-N
MW302.29 g/mol
LogP-1.37
Rot. Bonds7

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid

2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid (PubChem CID 18976964) has the molecular formula C11H18N4O6 and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid
PubChem CID18976964
Molecular FormulaC11H18N4O6
Molecular Weight302.29 g/mol
Exact Mass302.12
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid
SMILESNC(CCC(=O)O)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C5H9NO4/c7-5(6(10)11)1-4-2-8-3-9-4;6-3(5(9)10)1-2-4(7)8/h2-3,5H,1,7H2,(H,8,9)(H,10,11);3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeySJHOBWUQRVIODN-UHFFFAOYSA-N
XLogP-1.37
TPSA192.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.29
LogP ≤ 5-1.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 102176482
(2S)-2-amino-3-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]oxypropanoic acid;(2S)-2-aminopentanedioic acid
CID 68965755
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
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CID 158124498
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CID 174719517
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CID 88748580
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CID 67449717
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812
2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
CID 517335

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid (CID 18976964) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid is NC(CCC(=O)O)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-aminopentanedioic acid?
The InChIKey is SJHOBWUQRVIODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.C5H9NO4/c7-5(6(10)11)1-4-2-8-3-9-4;6-3(5(9)10)1-2-4(7)8/h2-3,5H,1,7H2,(H,8,9)(H,10,11);3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid has a molecular weight of 302.29 g/mol, XLogP of -1.37, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid is sourced from PubChem (CID 18976964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).