methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate

C15H22N2O3S — CID 664859

IUPACmethyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C15H22N2O3S/c1-10-5-6-11(2)13(9-10)17-15(19)16-12(7-8-21-4)14(18)20-3/h5-6,9,12H,7-8H2,1-4H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyJFWDPHOIKWYTHA-LBPRGKRZSA-N
MW310.42 g/mol
LogP2.72
Rot. Bonds6

About methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 664859) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID664859
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C15H22N2O3S/c1-10-5-6-11(2)13(9-10)17-15(19)16-12(7-8-21-4)14(18)20-3/h5-6,9,12H,7-8H2,1-4H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyJFWDPHOIKWYTHA-LBPRGKRZSA-N
XLogP2.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 664859) is methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is JFWDPHOIKWYTHA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10-5-6-11(2)13(9-10)17-15(19)16-12(7-8-21-4)14(18)20-3/h5-6,9,12H,7-8H2,1-4H3,(H2,16,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 310.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 664859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).