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

C15H22N2O5S — CID 2036330

IUPACmethyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C15H22N2O5S/c1-20-10-5-6-11(13(9-10)21-2)16-15(19)17-12(7-8-23-4)14(18)22-3/h5-6,9,12H,7-8H2,1-4H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyRZHGUVGELLFJAT-LBPRGKRZSA-N
MW342.42 g/mol
LogP2.12
Rot. Bonds8

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

methyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 2036330) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID2036330
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C15H22N2O5S/c1-20-10-5-6-11(13(9-10)21-2)16-15(19)17-12(7-8-23-4)14(18)22-3/h5-6,9,12H,7-8H2,1-4H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyRZHGUVGELLFJAT-LBPRGKRZSA-N
XLogP2.12
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 2036330) is methyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of methyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is RZHGUVGELLFJAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-20-10-5-6-11(13(9-10)21-2)16-15(19)17-12(7-8-23-4)14(18)22-3/h5-6,9,12H,7-8H2,1-4H3,(H2,16,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 342.42 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2036330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).