[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate

C13H16N4O3S — CID 57032327

IUPAC[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)OC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C13H16N4O3S/c14-10(4-8-6-16-7-17-8)12(18)20-13(19)11(15)5-9-2-1-3-21-9/h1-3,6-7,10-11H,4-5,14-15H2,(H,16,17)/t10-,11-/m0/s1
InChIKeyVSVZAEHMKADPIM-QWRGUYRKSA-N
MW308.36 g/mol
LogP-0.02
Rot. Bonds6

About [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate

[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate (PubChem CID 57032327) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate
PubChem CID57032327
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)OC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C13H16N4O3S/c14-10(4-8-6-16-7-17-8)12(18)20-13(19)11(15)5-9-2-1-3-21-9/h1-3,6-7,10-11H,4-5,14-15H2,(H,16,17)/t10-,11-/m0/s1
InChIKeyVSVZAEHMKADPIM-QWRGUYRKSA-N
XLogP-0.02
TPSA124.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate?
The IUPAC name of [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate (CID 57032327) is [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate.
What is the SMILES notation for [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate?
The canonical SMILES for [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate is N[C@@H](Cc1cnc[nH]1)C(=O)OC(=O)[C@@H](N)Cc1cccs1.
What is the InChIKey of [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate?
The InChIKey is VSVZAEHMKADPIM-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H16N4O3S/c14-10(4-8-6-16-7-17-8)12(18)20-13(19)11(15)5-9-2-1-3-21-9/h1-3,6-7,10-11H,4-5,14-15H2,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate?
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate has a molecular weight of 308.36 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 57032327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).