[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate

C16H21NO3S — CID 7773294

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)O[C@@H](C)C(=O)NC2CC2)cc1
InChIInChI=1S/C16H21NO3S/c1-11-3-5-13(6-4-11)9-21-10-15(18)20-12(2)16(19)17-14-7-8-14/h3-6,12,14H,7-10H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyLUAVYHKJCWIQNU-LBPRGKRZSA-N
MW307.42 g/mol
LogP2.44
Rot. Bonds7

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate (PubChem CID 7773294) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
PubChem CID7773294
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)O[C@@H](C)C(=O)NC2CC2)cc1
InChIInChI=1S/C16H21NO3S/c1-11-3-5-13(6-4-11)9-21-10-15(18)20-12(2)16(19)17-14-7-8-14/h3-6,12,14H,7-10H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyLUAVYHKJCWIQNU-LBPRGKRZSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate with MolForge

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813293
N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 47005023
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840625
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773068
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773087
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773310
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063212
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 51438927
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773290
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-aminophenyl)propanoate
CID 61315262
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132613421
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957420

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate (CID 7773294) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate is Cc1ccc(CSCC(=O)O[C@@H](C)C(=O)NC2CC2)cc1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The InChIKey is LUAVYHKJCWIQNU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11-3-5-13(6-4-11)9-21-10-15(18)20-12(2)16(19)17-14-7-8-14/h3-6,12,14H,7-10H2,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate has a molecular weight of 307.42 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 7773294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).