3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid

C10H17NO4S — CID 163386134

IUPAC3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)S(=O)CC1CC1
InChIInChI=1S/C10H17NO4S/c1-2-11(6-5-9(12)13)10(14)16(15)7-8-3-4-8/h8H,2-7H2,1H3,(H,12,13)
InChIKeyDVUQQFSSGVHKCM-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.06
Rot. Bonds6

About 3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid

3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid (PubChem CID 163386134) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid
PubChem CID163386134
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)S(=O)CC1CC1
InChIInChI=1S/C10H17NO4S/c1-2-11(6-5-9(12)13)10(14)16(15)7-8-3-4-8/h8H,2-7H2,1H3,(H,12,13)
InChIKeyDVUQQFSSGVHKCM-UHFFFAOYSA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid (CID 163386134) is 3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)S(=O)CC1CC1.
What is the InChIKey of 3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid?
The InChIKey is DVUQQFSSGVHKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-2-11(6-5-9(12)13)10(14)16(15)7-8-3-4-8/h8H,2-7H2,1H3,(H,12,13).
What are the key properties of 3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid?
3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid has a molecular weight of 247.32 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid is sourced from PubChem (CID 163386134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).