(2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid

C13H21N3O2S — CID 122106295

IUPAC(2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](Nc1nc(C2CCCC2)ns1)C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-3-8(2)10(12(17)18)14-13-15-11(16-19-13)9-6-4-5-7-9/h8-10H,3-7H2,1-2H3,(H,17,18)(H,14,15,16)/t8-,10-/m0/s1
InChIKeyQMYUGIRWKOVOAW-WPRPVWTQSA-N
MW283.40 g/mol
LogP3.11
Rot. Bonds6

About (2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid (PubChem CID 122106295) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is (2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid
PubChem CID122106295
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name(2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](Nc1nc(C2CCCC2)ns1)C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-3-8(2)10(12(17)18)14-13-15-11(16-19-13)9-6-4-5-7-9/h8-10H,3-7H2,1-2H3,(H,17,18)(H,14,15,16)/t8-,10-/m0/s1
InChIKeyQMYUGIRWKOVOAW-WPRPVWTQSA-N
XLogP3.11
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid (CID 122106295) is (2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](Nc1nc(C2CCCC2)ns1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid?
The InChIKey is QMYUGIRWKOVOAW-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-8(2)10(12(17)18)14-13-15-11(16-19-13)9-6-4-5-7-9/h8-10H,3-7H2,1-2H3,(H,17,18)(H,14,15,16)/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid has a molecular weight of 283.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 122106295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).