2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid

C12H22N2O3S — CID 43385473

IUPAC2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCC(SCC(N)C(=O)O)C(=O)NC1CCCCC1
InChIInChI=1S/C12H22N2O3S/c1-8(18-7-10(13)12(16)17)11(15)14-9-5-3-2-4-6-9/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyLOBJHSIYXQMOJO-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.97
Rot. Bonds6

About 2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid

2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (PubChem CID 43385473) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
PubChem CID43385473
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCC(SCC(N)C(=O)O)C(=O)NC1CCCCC1
InChIInChI=1S/C12H22N2O3S/c1-8(18-7-10(13)12(16)17)11(15)14-9-5-3-2-4-6-9/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyLOBJHSIYXQMOJO-UHFFFAOYSA-N
XLogP0.97
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 66219669
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2-amino-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
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(2R)-2-amino-3-[1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
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2-amino-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
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N-cyclopentyl-2-methylsulfanylpropanamide
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(2S)-2-amino-N-cycloheptylhexanamide
CID 103830902
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
2-amino-N-cyclooctyl-4-methylsulfonylbutanamide
CID 24708067
2-amino-3-(cyclohexylamino)propanoic acid
CID 64582225
2-amino-N-cyclooctyl-3-methoxypropanamide
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(2R)-2-amino-3-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 61141983

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (CID 43385473) is 2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is CC(SCC(N)C(=O)O)C(=O)NC1CCCCC1.
What is the InChIKey of 2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The InChIKey is LOBJHSIYXQMOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-8(18-7-10(13)12(16)17)11(15)14-9-5-3-2-4-6-9/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid has a molecular weight of 274.39 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43385473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).