methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate

C13H16Cl2N2O3S — CID 2032561

IUPACmethyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3S/c1-20-12(18)11(3-4-21-2)17-13(19)16-10-6-8(14)5-9(15)7-10/h5-7,11H,3-4H2,1-2H3,(H2,16,17,19)/t11-/m0/s1
InChIKeyKMYIFGKQGZEQRW-NSHDSACASA-N
MW351.26 g/mol
LogP3.41
Rot. Bonds6

About methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 2032561) has the molecular formula C13H16Cl2N2O3S and a molecular weight of 351.26 g/mol. Its IUPAC name is methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID2032561
Molecular FormulaC13H16Cl2N2O3S
Molecular Weight351.26 g/mol
Exact Mass350.03
IUPAC Namemethyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3S/c1-20-12(18)11(3-4-21-2)17-13(19)16-10-6-8(14)5-9(15)7-10/h5-7,11H,3-4H2,1-2H3,(H2,16,17,19)/t11-/m0/s1
InChIKeyKMYIFGKQGZEQRW-NSHDSACASA-N
XLogP3.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2016178
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107368633
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 663754
methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate
CID 96564557
methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2013447
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107576373
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 111452609
2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3326622
(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716230
methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride
CID 161225910
1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea
CID 107654451

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 2032561) is methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is KMYIFGKQGZEQRW-NSHDSACASA-N. The full InChI is InChI=1S/C13H16Cl2N2O3S/c1-20-12(18)11(3-4-21-2)17-13(19)16-10-6-8(14)5-9(15)7-10/h5-7,11H,3-4H2,1-2H3,(H2,16,17,19)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 351.26 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2032561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).