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

C9H13N3O4 — CID 175540371

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C3H4O2/c7-5(6(10)11)1-4-2-8-3-9-4;1-2-3(4)5/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,1H2,(H,4,5)
InChIKeyRAJGPLMUEDFOPU-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.38
Rot. Bonds4

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

2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid (PubChem CID 175540371) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid
PubChem CID175540371
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C3H4O2/c7-5(6(10)11)1-4-2-8-3-9-4;1-2-3(4)5/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,1H2,(H,4,5)
InChIKeyRAJGPLMUEDFOPU-UHFFFAOYSA-N
XLogP-0.38
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid
CID 69050981
(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;molybdenum
CID 174573236
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
(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
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate
CID 74764184

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid (CID 175540371) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid is C=CC(=O)O.NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid?
The InChIKey is RAJGPLMUEDFOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.C3H4O2/c7-5(6(10)11)1-4-2-8-3-9-4;1-2-3(4)5/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,1H2,(H,4,5).
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid is sourced from PubChem (CID 175540371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).