3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid

C12H22N2O3S — CID 112662932

IUPAC3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
SMILESCSCC(C)N(C)C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3S/c1-9(8-18-3)13(2)12(17)14(10-4-5-10)7-6-11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyPNZFNOVINGGKJY-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.73
Rot. Bonds7

About 3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid

3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid (PubChem CID 112662932) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
PubChem CID112662932
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
SMILESCSCC(C)N(C)C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3S/c1-9(8-18-3)13(2)12(17)14(10-4-5-10)7-6-11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyPNZFNOVINGGKJY-UHFFFAOYSA-N
XLogP1.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[cyclopropyl-[methyl(3-methylbutyl)carbamoyl]amino]propanoic acid
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4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid
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3-[cyclopropyl-[methyl(pentyl)carbamoyl]amino]propanoic acid
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3-[cyclopropyl-[2-methylpropyl(pentan-3-yl)carbamoyl]amino]propanoic acid
CID 79490093
3-[acetyl(cyclopropyl)amino]propanoic acid
CID 60843836
3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid
CID 113499255
4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 112661372
3-[cyclopropyl-[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]amino]propanoic acid
CID 61455996
2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-propan-2-ylamino]acetic acid
CID 112662894

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid (CID 112662932) is 3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid is CSCC(C)N(C)C(=O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid?
The InChIKey is PNZFNOVINGGKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9(8-18-3)13(2)12(17)14(10-4-5-10)7-6-11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid?
3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 112662932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).