3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid

C10H17NO3S — CID 63703784

IUPAC3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid
SMILESCC(=O)N(C(C)C)C1(C(=O)O)CCSC1
InChIInChI=1S/C10H17NO3S/c1-7(2)11(8(3)12)10(9(13)14)4-5-15-6-10/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyKTWXRYJROTVJCM-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.20
Rot. Bonds3

About 3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid

3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid (PubChem CID 63703784) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid
PubChem CID63703784
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid
SMILESCC(=O)N(C(C)C)C1(C(=O)O)CCSC1
InChIInChI=1S/C10H17NO3S/c1-7(2)11(8(3)12)10(9(13)14)4-5-15-6-10/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyKTWXRYJROTVJCM-UHFFFAOYSA-N
XLogP1.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid
CID 114993416
3-[acetyl(propyl)amino]thiolane-3-carboxylic acid
CID 63704006
3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid
CID 82238546
3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid
CID 114993414
4-[acetyl(methyl)amino]thiane-4-carboxylic acid
CID 63702186
4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid
CID 63705095
1-[acetyl(propan-2-yl)amino]-3-methoxycyclobutane-1-carboxylic acid
CID 106822740
3-[cyclopentyl(methyl)amino]thiolane-3-carboxylic acid
CID 82236422
3-[butyl(ethyl)amino]thiolane-3-carboxylic acid
CID 114993413
4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid
CID 65075965
3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid
CID 114997529
1-[methyl(propan-2-yl)amino]cyclopropane-1-carboxylic acid
CID 58838583

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid (CID 63703784) is 3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid is CC(=O)N(C(C)C)C1(C(=O)O)CCSC1.
What is the InChIKey of 3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid?
The InChIKey is KTWXRYJROTVJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-7(2)11(8(3)12)10(9(13)14)4-5-15-6-10/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid?
3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 63703784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).