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

C14H20N2O3S — CID 8579686

IUPAC(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCc1ccc(C)cc1
InChIInChI=1S/C14H20N2O3S/c1-10-3-5-11(6-4-10)9-19-13(17)12(7-8-20-2)16-14(15)18/h3-6,12H,7-9H2,1-2H3,(H3,15,16,18)/t12-/m0/s1
InChIKeyOLIZLVLIVWOYMS-LBPRGKRZSA-N
MW296.39 g/mol
LogP1.83
Rot. Bonds7

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

(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8579686) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8579686
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCc1ccc(C)cc1
InChIInChI=1S/C14H20N2O3S/c1-10-3-5-11(6-4-10)9-19-13(17)12(7-8-20-2)16-14(15)18/h3-6,12H,7-9H2,1-2H3,(H3,15,16,18)/t12-/m0/s1
InChIKeyOLIZLVLIVWOYMS-LBPRGKRZSA-N
XLogP1.83
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579937
(4-methylphenyl)methyl (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953857
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579873
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579965
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953873
(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906612
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
CID 67365394
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570446

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of (4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8579686) is (4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for (4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for (4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@H](NC(N)=O)C(=O)OCc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is OLIZLVLIVWOYMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10-3-5-11(6-4-10)9-19-13(17)12(7-8-20-2)16-14(15)18/h3-6,12H,7-9H2,1-2H3,(H3,15,16,18)/t12-/m0/s1.
What are the key properties of (4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 296.39 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8579686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).