3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid

C13H21NO3S — CID 83145481

IUPAC3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)CC1CCSCC1)C1CC1
InChIInChI=1S/C13H21NO3S/c15-12(9-10-4-7-18-8-5-10)14(11-1-2-11)6-3-13(16)17/h10-11H,1-9H2,(H,16,17)
InChIKeyOYLHQGMLMKVABG-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.99
Rot. Bonds6

About 3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid

3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid (PubChem CID 83145481) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid
PubChem CID83145481
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)CC1CCSCC1)C1CC1
InChIInChI=1S/C13H21NO3S/c15-12(9-10-4-7-18-8-5-10)14(11-1-2-11)6-3-13(16)17/h10-11H,1-9H2,(H,16,17)
InChIKeyOYLHQGMLMKVABG-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide
CID 83136807
3-[(2-cyclohexylacetyl)-cyclopentylamino]propanoic acid
CID 82326104
3-[(2-cyclopentylacetyl)-(oxan-4-yl)amino]propanoic acid
CID 119212280
3-[[2-(1-aminocyclobutyl)acetyl]-cyclopropylamino]propanoic acid
CID 79854101
N,2-dicyclopropyl-N-(2-hydroxyethyl)acetamide
CID 43576624
3-(thian-4-yl)propanoic acid
CID 82411342
3-[acetyl(cyclopropyl)amino]propanoic acid
CID 60843836
3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
CID 60844189
3-[cyclopropyl(hexanoyl)amino]propanoic acid
CID 60843685
5-(thian-4-ylmethylamino)pentanoic acid
CID 103264300
N-(2-chloroethyl)-2-cyclohexyl-N-cyclopropylacetamide
CID 63394887
3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid
CID 124694142

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid (CID 83145481) is 3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid is O=C(O)CCN(C(=O)CC1CCSCC1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid?
The InChIKey is OYLHQGMLMKVABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c15-12(9-10-4-7-18-8-5-10)14(11-1-2-11)6-3-13(16)17/h10-11H,1-9H2,(H,16,17).
What are the key properties of 3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid?
3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid has a molecular weight of 271.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 83145481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).