3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

C14H25NO3S — CID 43092591

IUPAC3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)N(C(=O)CSCCC(=O)O)C1CCCCC1
InChIInChI=1S/C14H25NO3S/c1-11(2)15(12-6-4-3-5-7-12)13(16)10-19-9-8-14(17)18/h11-12H,3-10H2,1-2H3,(H,17,18)
InChIKeyAVWIVZIPSRWCRU-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.76
Rot. Bonds7

About 3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43092591) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43092591
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)N(C(=O)CSCCC(=O)O)C1CCCCC1
InChIInChI=1S/C14H25NO3S/c1-11(2)15(12-6-4-3-5-7-12)13(16)10-19-9-8-14(17)18/h11-12H,3-10H2,1-2H3,(H,17,18)
InChIKeyAVWIVZIPSRWCRU-UHFFFAOYSA-N
XLogP2.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.76
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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Related Compounds

(2R)-2-amino-3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142140
N,N'-dicyclohexyl-N,N'-di(propan-2-yl)dodecanediamide
CID 20752266
2-(1-aminopropan-2-ylsulfanyl)-N-cyclohexyl-N-propan-2-ylacetamide
CID 66217378
4-amino-N-cyclopentyl-N-propan-2-ylpentanamide
CID 120560450
2-chloro-N-cyclopentyl-N-propan-2-ylacetamide
CID 54592476
N-cyclohexyl-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 78963297
N-cyclohexyl-2-(4-hydroxyphenyl)sulfanyl-N-propan-2-ylacetamide
CID 61031721
4-amino-N-cyclopentyl-N-propan-2-ylbutanamide
CID 119291427
1-[2-[cyclopentyl(propan-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904470
4-amino-N-cyclobutyl-N-propan-2-ylpentanamide;hydrochloride
CID 120563247
2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylacetic acid
CID 115569413
3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238044

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43092591) is 3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC(C)N(C(=O)CSCCC(=O)O)C1CCCCC1.
What is the InChIKey of 3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is AVWIVZIPSRWCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-11(2)15(12-6-4-3-5-7-12)13(16)10-19-9-8-14(17)18/h11-12H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 287.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclohexyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43092591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).