methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate

C20H32N2O2S — CID 54471438

IUPACmethyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NCC1(Cc2ccccc2C)CCNCC1
InChIInChI=1S/C20H32N2O2S/c1-16-6-4-5-7-17(16)14-20(9-11-21-12-10-20)15-22-18(8-13-25-3)19(23)24-2/h4-7,18,21-22H,8-15H2,1-3H3/t18-/m0/s1
InChIKeyXIQIOBOYVUOAMO-SFHVURJKSA-N
MW364.56 g/mol
LogP2.79
Rot. Bonds9

About methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate (PubChem CID 54471438) has the molecular formula C20H32N2O2S and a molecular weight of 364.56 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate
PubChem CID54471438
Molecular FormulaC20H32N2O2S
Molecular Weight364.56 g/mol
Exact Mass364.22
IUPAC Namemethyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NCC1(Cc2ccccc2C)CCNCC1
InChIInChI=1S/C20H32N2O2S/c1-16-6-4-5-7-17(16)14-20(9-11-21-12-10-20)15-22-18(8-13-25-3)19(23)24-2/h4-7,18,21-22H,8-15H2,1-3H3/t18-/m0/s1
InChIKeyXIQIOBOYVUOAMO-SFHVURJKSA-N
XLogP2.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate
CID 63035292
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2013447
methyl 2-[(2-methylphenyl)methylamino]butanoate
CID 115353062
methyl 4-benzylsulfanyl-2-(ethylamino)butanoate
CID 63034825
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
(2S)-2-amino-N-[(1-benzylcyclobutyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119345260
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate
CID 144861759
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528192

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate (CID 54471438) is methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NCC1(Cc2ccccc2C)CCNCC1.
What is the InChIKey of methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate?
The InChIKey is XIQIOBOYVUOAMO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H32N2O2S/c1-16-6-4-5-7-17(16)14-20(9-11-21-12-10-20)15-22-18(8-13-25-3)19(23)24-2/h4-7,18,21-22H,8-15H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate has a molecular weight of 364.56 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 54471438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).