[(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

C9H14N4O3 — CID 57177492

IUPAC[(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESC[C@H](N)C(=O)OC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C9H14N4O3/c1-5(10)8(14)16-9(15)7(11)2-6-3-12-4-13-6/h3-5,7H,2,10-11H2,1H3,(H,12,13)/t5-,7-/m0/s1
InChIKeyGIFOILCQUMCLJT-FSPLSTOPSA-N
MW226.24 g/mol
LogP-1.30
Rot. Bonds4

About [(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

[(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 57177492) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is [(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name[(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
PubChem CID57177492
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name[(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESC[C@H](N)C(=O)OC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C9H14N4O3/c1-5(10)8(14)16-9(15)7(11)2-6-3-12-4-13-6/h3-5,7H,2,10-11H2,1H3,(H,12,13)/t5-,7-/m0/s1
InChIKeyGIFOILCQUMCLJT-FSPLSTOPSA-N
XLogP-1.30
TPSA124.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(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)propanoyl] 2,4-diaminobutanoate
CID 88654135
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
2-propan-2-yloxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61278463
nitroso (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 87399631
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
(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
2-trimethylsilylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57194966

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of [(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (CID 57177492) is [(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for [(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for [(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is C[C@H](N)C(=O)OC(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of [(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is GIFOILCQUMCLJT-FSPLSTOPSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-5(10)8(14)16-9(15)7(11)2-6-3-12-4-13-6/h3-5,7H,2,10-11H2,1H3,(H,12,13)/t5-,7-/m0/s1.
What are the key properties of [(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
[(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 226.24 g/mol, XLogP of -1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 57177492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).