2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C14H21NO3S — CID 43238312

IUPAC2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)N(C1=CCCCC1)C1CC1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-10(14(17)18)19-9-13(16)15(12-7-8-12)11-5-3-2-4-6-11/h5,10,12H,2-4,6-9H2,1H3,(H,17,18)
InChIKeyAMXLZWQUIBMCHV-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.64
Rot. Bonds6

About 2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid

2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43238312) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43238312
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)N(C1=CCCCC1)C1CC1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-10(14(17)18)19-9-13(16)15(12-7-8-12)11-5-3-2-4-6-11/h5,10,12H,2-4,6-9H2,1H3,(H,17,18)
InChIKeyAMXLZWQUIBMCHV-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43238312) is 2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)N(C1=CCCCC1)C1CC1)C(=O)O.
What is the InChIKey of 2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is AMXLZWQUIBMCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10(14(17)18)19-9-13(16)15(12-7-8-12)11-5-3-2-4-6-11/h5,10,12H,2-4,6-9H2,1H3,(H,17,18).
What are the key properties of 2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43238312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).