3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid

C12H22N2O3S — CID 113499255

IUPAC3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid
SMILESCCSCC(C)NC(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3S/c1-3-18-8-9(2)13-12(17)14(10-4-5-10)7-6-11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyNJTKZQYNJPUKFM-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.78
Rot. Bonds8

About 3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid

3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid (PubChem CID 113499255) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid
PubChem CID113499255
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid
SMILESCCSCC(C)NC(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3S/c1-3-18-8-9(2)13-12(17)14(10-4-5-10)7-6-11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyNJTKZQYNJPUKFM-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[acetyl(cyclopropyl)amino]propanoic acid
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3-[cyclopropyl(diethylcarbamoyl)amino]propanoic acid
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(2R)-2-[[cyclopropyl(propyl)carbamoyl]amino]propanoic acid
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3-[cyclooctylcarbamoyl(cyclopropyl)amino]propanoic acid
CID 61181431
2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid
CID 113499280
3-[cyclopropyl-[[2-(ethylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
CID 61200800
5-[[cyclopropyl(methyl)carbamoyl]amino]hexanoic acid
CID 82844825
3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid
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1-(1-ethylsulfanylpropan-2-yl)-3-methylurea
CID 115661079

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid (CID 113499255) is 3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid is CCSCC(C)NC(=O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid?
The InChIKey is NJTKZQYNJPUKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-18-8-9(2)13-12(17)14(10-4-5-10)7-6-11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid?
3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(1-ethylsulfanylpropan-2-ylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 113499255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).