[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

C18H24ClNO3S — CID 8012914

IUPAC[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C18H24ClNO3S/c1-11-6-4-5-7-16(11)20-17(21)12(2)23-18(22)14-10-13(24-3)8-9-15(14)19/h8-12,16H,4-7H2,1-3H3,(H,20,21)/t11-,12-,16-/m1/s1
InChIKeyASAAHDPQLINYOJ-XHBSWPGZSA-N
MW369.91 g/mol
LogP4.30
Rot. Bonds5

About [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 8012914) has the molecular formula C18H24ClNO3S and a molecular weight of 369.91 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID8012914
Molecular FormulaC18H24ClNO3S
Molecular Weight369.91 g/mol
Exact Mass369.12
IUPAC Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C18H24ClNO3S/c1-11-6-4-5-7-16(11)20-17(21)12(2)23-18(22)14-10-13(24-3)8-9-15(14)19/h8-12,16H,4-7H2,1-3H3,(H,20,21)/t11-,12-,16-/m1/s1
InChIKeyASAAHDPQLINYOJ-XHBSWPGZSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.91
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012760
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968110
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968111
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013276
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387994
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987313
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820651
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2638016
[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 51730287
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 98929416
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 42968560

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (CID 8012914) is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)c1.
What is the InChIKey of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is ASAAHDPQLINYOJ-XHBSWPGZSA-N. The full InChI is InChI=1S/C18H24ClNO3S/c1-11-6-4-5-7-16(11)20-17(21)12(2)23-18(22)14-10-13(24-3)8-9-15(14)19/h8-12,16H,4-7H2,1-3H3,(H,20,21)/t11-,12-,16-/m1/s1.
What are the key properties of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 369.91 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 8012914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).