(2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one

C9H11N5O — CID 54055858

IUPAC(2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)n1ccnc1
InChIInChI=1S/C9H11N5O/c10-8(3-7-4-12-5-13-7)9(15)14-2-1-11-6-14/h1-2,4-6,8H,3,10H2,(H,12,13)/t8-/m0/s1
InChIKeyLWEXHQGFJBOLSJ-QMMMGPOBSA-N
MW205.22 g/mol
LogP-0.18
Rot. Bonds3

About (2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one

(2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one (PubChem CID 54055858) has the molecular formula C9H11N5O and a molecular weight of 205.22 g/mol. Its IUPAC name is (2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one
PubChem CID54055858
Molecular FormulaC9H11N5O
Molecular Weight205.22 g/mol
Exact Mass205.10
IUPAC Name(2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)n1ccnc1
InChIInChI=1S/C9H11N5O/c10-8(3-7-4-12-5-13-7)9(15)14-2-1-11-6-14/h1-2,4-6,8H,3,10H2,(H,12,13)/t8-/m0/s1
InChIKeyLWEXHQGFJBOLSJ-QMMMGPOBSA-N
XLogP-0.18
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate
CID 74764184
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
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)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
(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;sulfane
CID 158124499
2-amino-3-(1H-imidazol-5-yl)propanamide;2-amino-3-(1H-imidazol-5-yl)propanoic acid
CID 174499457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one (CID 54055858) is (2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one is N[C@@H](Cc1cnc[nH]1)C(=O)n1ccnc1.
What is the InChIKey of (2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one?
The InChIKey is LWEXHQGFJBOLSJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11N5O/c10-8(3-7-4-12-5-13-7)9(15)14-2-1-11-6-14/h1-2,4-6,8H,3,10H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one?
(2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one has a molecular weight of 205.22 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one is sourced from PubChem (CID 54055858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).