methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate

C14H21NO2S — CID 51340336

IUPACmethyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N(C)Cc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-15(11-12-7-5-4-6-8-12)13(9-10-18-3)14(16)17-2/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyOKTDPZWVHVMDPC-ZDUSSCGKSA-N
MW267.39 g/mol
LogP2.41
Rot. Bonds7

About methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate (PubChem CID 51340336) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate
PubChem CID51340336
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N(C)Cc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-15(11-12-7-5-4-6-8-12)13(9-10-18-3)14(16)17-2/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyOKTDPZWVHVMDPC-ZDUSSCGKSA-N
XLogP2.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl 2-[benzyl(methyl)amino]-3-formyloxypropanoate
CID 146267206
benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid
CID 67418082
methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate
CID 11772011
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate
CID 71268170
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate
CID 54390922
methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979504
(2R)-2-[benzyl(methyl)amino]-3-hydroxypropanamide
CID 14621674
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate (CID 51340336) is methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)N(C)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is OKTDPZWVHVMDPC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-15(11-12-7-5-4-6-8-12)13(9-10-18-3)14(16)17-2/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 267.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 51340336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).