3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C14H21NO3S — CID 43238320

IUPAC3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C14H21NO3S/c16-13(10-19-9-8-14(17)18)15(12-6-7-12)11-4-2-1-3-5-11/h4,12H,1-3,5-10H2,(H,17,18)
InChIKeyKXIOCIHNNXGZGR-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.64
Rot. Bonds7

About 3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43238320) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43238320
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C14H21NO3S/c16-13(10-19-9-8-14(17)18)15(12-6-7-12)11-4-2-1-3-5-11/h4,12H,1-3,5-10H2,(H,17,18)
InChIKeyKXIOCIHNNXGZGR-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43238320) is 3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)N(C1=CCCCC1)C1CC1.
What is the InChIKey of 3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is KXIOCIHNNXGZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c16-13(10-19-9-8-14(17)18)15(12-6-7-12)11-4-2-1-3-5-11/h4,12H,1-3,5-10H2,(H,17,18).
What are the key properties of 3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43238320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).