2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid

C13H23NO3S — CID 83146101

IUPAC2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)CC1CCSCC1)C(C)(C)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-4-14(13(2,3)12(16)17)11(15)9-10-5-7-18-8-6-10/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyGHZXOGJUIWAZOF-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.23
Rot. Bonds5

About 2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid

2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 83146101) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid
PubChem CID83146101
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)CC1CCSCC1)C(C)(C)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-4-14(13(2,3)12(16)17)11(15)9-10-5-7-18-8-6-10/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyGHZXOGJUIWAZOF-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(1-aminocyclobutyl)acetyl]-ethylamino]-2-methylpropanoic acid
CID 79854038
3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid
CID 83146199
2-[(2-cyclopentylacetyl)-methylamino]-2-methylpropanoic acid
CID 62818628
2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid
CID 83145675
2-[ethyl-(2-methoxyacetyl)amino]-2-methylpropanoic acid
CID 62823516
2-[[2-(2,2-dimethylpropanoylamino)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62818946
2-[ethyl(3-methylpentanoyl)amino]-2-methylpropanoic acid
CID 114873698
N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide
CID 83136807
3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid
CID 83145481
2-[[2-[acetyl(methyl)amino]acetyl]-ethylamino]-2-methylpropanoic acid
CID 62818406
2-[cyclooctanecarbonyl(ethyl)amino]-2-methylpropanoic acid
CID 65019428
1-cyclopropyl-3-(thian-4-yl)propan-2-one
CID 83137106

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid (CID 83146101) is 2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid is CCN(C(=O)CC1CCSCC1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is GHZXOGJUIWAZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-4-14(13(2,3)12(16)17)11(15)9-10-5-7-18-8-6-10/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid?
2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(thian-4-yl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 83146101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).