3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C13H23NO3S — CID 93302403

IUPAC3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CSCCC(=O)O
InChIInChI=1S/C13H23NO3S/c1-9-4-3-5-11(10(9)2)14-12(15)8-18-7-6-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-,10-,11-/m1/s1
InChIKeyPUVXXJJURUMMAT-GMTAPVOTSA-N
MW273.40 g/mol
LogP2.14
Rot. Bonds6

About 3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 93302403) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID93302403
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CSCCC(=O)O
InChIInChI=1S/C13H23NO3S/c1-9-4-3-5-11(10(9)2)14-12(15)8-18-7-6-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-,10-,11-/m1/s1
InChIKeyPUVXXJJURUMMAT-GMTAPVOTSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid with MolForge

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Related Compounds

5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
CID 7317755
3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64916472
2-[1-[[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443068
2-[2-[(2,3-dimethylcyclopentyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570030
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
CID 124838816
3-(2-amino-2-oxoethyl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 30827845
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 11906066
N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide
CID 4987743
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 7041193
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 2374570
3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 5215656
N-(2,3-dimethylcyclohexyl)tridecanamide
CID 57307251

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 93302403) is 3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CSCCC(=O)O.
What is the InChIKey of 3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is PUVXXJJURUMMAT-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-9-4-3-5-11(10(9)2)14-12(15)8-18-7-6-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-,10-,11-/m1/s1.
What are the key properties of 3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 93302403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).