3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid

C10H17NO3S — CID 81453018

IUPAC3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1(C)CCCS1
InChIInChI=1S/C10H17NO3S/c1-10(5-3-7-15-10)9(14)11(2)6-4-8(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyCSFCPCYQFMQZOD-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.21
Rot. Bonds4

About 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid

3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid (PubChem CID 81453018) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
PubChem CID81453018
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1(C)CCCS1
InChIInChI=1S/C10H17NO3S/c1-10(5-3-7-15-10)9(14)11(2)6-4-8(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyCSFCPCYQFMQZOD-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate
CID 81004322
3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 81450429
3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81452289
N-(2-hydroxypropyl)-N,2-dimethylthiolane-2-carboxamide
CID 81002413
2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid
CID 81451507
N-(1-chloropropan-2-yl)-N,2-dimethylthiolane-2-carboxamide
CID 104555925
N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide
CID 81451854
3-[methyl-[(1-methylcyclopentyl)carbamoyl]amino]propanoic acid
CID 64688064
N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide
CID 81451928
N-[(5-amino-2-chlorophenyl)methyl]-N,2-dimethylthiolane-2-carboxamide
CID 81456685
N-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide
CID 81003628
N-(2-amino-1-cyclopropylethyl)-N,2-dimethylthiolane-2-carboxamide
CID 116651932

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid (CID 81453018) is 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)C1(C)CCCS1.
What is the InChIKey of 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid?
The InChIKey is CSFCPCYQFMQZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-10(5-3-7-15-10)9(14)11(2)6-4-8(12)13/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid?
3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 81453018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).