methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate

C15H22N2O3S — CID 2010837

IUPACmethyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C15H22N2O3S/c1-10-6-5-7-12(11(10)2)16-15(19)17-13(8-9-21-4)14(18)20-3/h5-7,13H,8-9H2,1-4H3,(H2,16,17,19)/t13-/m0/s1
InChIKeyDHUMFZMFKBOQIE-ZDUSSCGKSA-N
MW310.42 g/mol
LogP2.72
Rot. Bonds6

About methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 2010837) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID2010837
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C15H22N2O3S/c1-10-6-5-7-12(11(10)2)16-15(19)17-13(8-9-21-4)14(18)20-3/h5-7,13H,8-9H2,1-4H3,(H2,16,17,19)/t13-/m0/s1
InChIKeyDHUMFZMFKBOQIE-ZDUSSCGKSA-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-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 2010837) is methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)Nc1cccc(C)c1C.
What is the InChIKey of methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is DHUMFZMFKBOQIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10-6-5-7-12(11(10)2)16-15(19)17-13(8-9-21-4)14(18)20-3/h5-7,13H,8-9H2,1-4H3,(H2,16,17,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(2,3-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-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2010837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).