acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene

C12H17N3O4S — CID 90022134

IUPACacetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene
SMILESCC(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.c1ccsc1
InChIInChI=1S/C6H9N3O2.C4H4S.C2H4O2/c7-5(6(10)11)1-4-2-8-3-9-4;1-2-4-5-3-1;1-2(3)4/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1-4H;1H3,(H,3,4)/t5-;;/m0../s1
InChIKeyIGSVGMAIQXGARE-XRIGFGBMSA-N
MW299.35 g/mol
LogP1.20
Rot. Bonds3

About acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene

acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene (PubChem CID 90022134) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene.

Molecular Properties

Compound Nameacetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene
PubChem CID90022134
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nameacetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene
SMILESCC(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.c1ccsc1
InChIInChI=1S/C6H9N3O2.C4H4S.C2H4O2/c7-5(6(10)11)1-4-2-8-3-9-4;1-2-4-5-3-1;1-2(3)4/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1-4H;1H3,(H,3,4)/t5-;;/m0../s1
InChIKeyIGSVGMAIQXGARE-XRIGFGBMSA-N
XLogP1.20
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene?
The IUPAC name of acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene (CID 90022134) is acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene.
What is the SMILES notation for acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene?
The canonical SMILES for acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene is CC(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.c1ccsc1.
What is the InChIKey of acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene?
The InChIKey is IGSVGMAIQXGARE-XRIGFGBMSA-N. The full InChI is InChI=1S/C6H9N3O2.C4H4S.C2H4O2/c7-5(6(10)11)1-4-2-8-3-9-4;1-2-4-5-3-1;1-2(3)4/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1-4H;1H3,(H,3,4)/t5-;;/m0../s1.
What are the key properties of acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene?
acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene has a molecular weight of 299.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene is sourced from PubChem (CID 90022134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).