methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate

C14H20N2O3S — CID 2013447

IUPACmethyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1ccccc1C
InChIInChI=1S/C14H20N2O3S/c1-10-6-4-5-7-11(10)15-14(18)16-12(8-9-20-3)13(17)19-2/h4-7,12H,8-9H2,1-3H3,(H2,15,16,18)/t12-/m0/s1
InChIKeyYFRFHJUUELXAOY-LBPRGKRZSA-N
MW296.39 g/mol
LogP2.41
Rot. Bonds6

About methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 2013447) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID2013447
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1ccccc1C
InChIInChI=1S/C14H20N2O3S/c1-10-6-4-5-7-11(10)15-14(18)16-12(8-9-20-3)13(17)19-2/h4-7,12H,8-9H2,1-3H3,(H2,15,16,18)/t12-/m0/s1
InChIKeyYFRFHJUUELXAOY-LBPRGKRZSA-N
XLogP2.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoate
CID 3806589
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
CID 23018524
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 663754
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2032561
(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
CID 67365262
methyl (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2016178
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 944657
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 2013447) is methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)Nc1ccccc1C.
What is the InChIKey of methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is YFRFHJUUELXAOY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10-6-4-5-7-11(10)15-14(18)16-12(8-9-20-3)13(17)19-2/h4-7,12H,8-9H2,1-3H3,(H2,15,16,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 296.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2013447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).