4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid

C10H17NO3S — CID 63705095

IUPAC4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid
SMILESCC(C)N(C=O)C1(C(=O)O)CCSCC1
InChIInChI=1S/C10H17NO3S/c1-8(2)11(7-12)10(9(13)14)3-5-15-6-4-10/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyNPJQLQDLAPMMAP-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.20
Rot. Bonds4

About 4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid

4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid (PubChem CID 63705095) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid
PubChem CID63705095
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid
SMILESCC(C)N(C=O)C1(C(=O)O)CCSCC1
InChIInChI=1S/C10H17NO3S/c1-8(2)11(7-12)10(9(13)14)3-5-15-6-4-10/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyNPJQLQDLAPMMAP-UHFFFAOYSA-N
XLogP1.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[formyl(propan-2-yl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
CID 65085666
4-[acetyl(methyl)amino]thiane-4-carboxylic acid
CID 63702186
3-cyclopropyl-1-[formyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid
CID 64622991
3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid
CID 63703784
3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid
CID 114993416
3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid
CID 82238546
3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid
CID 114993414
1-[methyl(propan-2-yl)amino]cyclopropane-1-carboxylic acid
CID 58838583
4-[formyl(propan-2-yl)amino]-8-oxaspiro[4.5]decane-4-carboxylic acid
CID 114244759
4-[butyl(ethyl)amino]thiane-4-carboxylic acid
CID 114993065
3-[cyclopentyl(methyl)amino]thiolane-3-carboxylic acid
CID 82236422
2-(4-fluorothian-4-yl)propanoic acid
CID 105446135

Frequently Asked Questions

What is the IUPAC name of 4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid (CID 63705095) is 4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid is CC(C)N(C=O)C1(C(=O)O)CCSCC1.
What is the InChIKey of 4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid?
The InChIKey is NPJQLQDLAPMMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-8(2)11(7-12)10(9(13)14)3-5-15-6-4-10/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid?
4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl(propan-2-yl)amino]thiane-4-carboxylic acid is sourced from PubChem (CID 63705095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).