2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid

C10H13N3O6 — CID 69050981

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid
SMILESNC(Cc1cnc[nH]1)C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C6H9N3O2.C4H4O4/c7-5(6(10)11)1-4-2-8-3-9-4;5-3(6)1-2-4(7)8/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQWSZFCZVEWWKGC-BTJKTKAUSA-N
MW271.23 g/mol
LogP-0.92
Rot. Bonds5

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid

2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid (PubChem CID 69050981) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid
PubChem CID69050981
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid
SMILESNC(Cc1cnc[nH]1)C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C6H9N3O2.C4H4O4/c7-5(6(10)11)1-4-2-8-3-9-4;5-3(6)1-2-4(7)8/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQWSZFCZVEWWKGC-BTJKTKAUSA-N
XLogP-0.92
TPSA166.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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;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-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid
CID 175540371
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
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
(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;(Z)-but-2-enedioic acid?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid (CID 69050981) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid is NC(Cc1cnc[nH]1)C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid?
The InChIKey is QWSZFCZVEWWKGC-BTJKTKAUSA-N. The full InChI is InChI=1S/C6H9N3O2.C4H4O4/c7-5(6(10)11)1-4-2-8-3-9-4;5-3(6)1-2-4(7)8/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid has a molecular weight of 271.23 g/mol, XLogP of -0.92, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid is sourced from PubChem (CID 69050981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).