3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid

C12H24N2O3S — CID 63957950

IUPAC3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCSCC(C)CNC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H24N2O3S/c1-9(2)14(6-5-11(15)16)12(17)13-7-10(3)8-18-4/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyUWUHEBUABANIRN-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.88
Rot. Bonds8

About 3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid

3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 63957950) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID63957950
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCSCC(C)CNC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H24N2O3S/c1-9(2)14(6-5-11(15)16)12(17)13-7-10(3)8-18-4/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyUWUHEBUABANIRN-UHFFFAOYSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid (CID 63957950) is 3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid is CSCC(C)CNC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is UWUHEBUABANIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-9(2)14(6-5-11(15)16)12(17)13-7-10(3)8-18-4/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-methylsulfanylpropyl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 63957950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).