(2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid

C9H10N6O3S — CID 61192360

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
SMILESO=C(Nc1nncs1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H10N6O3S/c16-7(17)6(1-5-2-10-3-11-5)13-8(18)14-9-15-12-4-19-9/h2-4,6H,1H2,(H,10,11)(H,16,17)(H2,13,14,15,18)/t6-/m0/s1
InChIKeyDKWLZCPFRCJQCU-LURJTMIESA-N
MW282.29 g/mol
LogP0.08
Rot. Bonds5

About (2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid (PubChem CID 61192360) has the molecular formula C9H10N6O3S and a molecular weight of 282.29 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
PubChem CID61192360
Molecular FormulaC9H10N6O3S
Molecular Weight282.29 g/mol
Exact Mass282.05
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
SMILESO=C(Nc1nncs1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H10N6O3S/c16-7(17)6(1-5-2-10-3-11-5)13-8(18)14-9-15-12-4-19-9/h2-4,6H,1H2,(H,10,11)(H,16,17)(H2,13,14,15,18)/t6-/m0/s1
InChIKeyDKWLZCPFRCJQCU-LURJTMIESA-N
XLogP0.08
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid
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(2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
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3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
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(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid (CID 61192360) is (2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid is O=C(Nc1nncs1)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid?
The InChIKey is DKWLZCPFRCJQCU-LURJTMIESA-N. The full InChI is InChI=1S/C9H10N6O3S/c16-7(17)6(1-5-2-10-3-11-5)13-8(18)14-9-15-12-4-19-9/h2-4,6H,1H2,(H,10,11)(H,16,17)(H2,13,14,15,18)/t6-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid has a molecular weight of 282.29 g/mol, XLogP of 0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 61192360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).