methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate

C16H19Cl2NO3S — CID 96564557

IUPACmethyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H19Cl2NO3S/c1-22-16(21)14(3-4-23-2)19-15(20)13-8-12(13)9-5-10(17)7-11(18)6-9/h5-7,12-14H,3-4,8H2,1-2H3,(H,19,20)/t12-,13-,14+/m1/s1
InChIKeyCIOHGOMOEGKMHB-MCIONIFRSA-N
MW376.31 g/mol
LogP3.51
Rot. Bonds7

About methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 96564557) has the molecular formula C16H19Cl2NO3S and a molecular weight of 376.31 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID96564557
Molecular FormulaC16H19Cl2NO3S
Molecular Weight376.31 g/mol
Exact Mass375.05
IUPAC Namemethyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H19Cl2NO3S/c1-22-16(21)14(3-4-23-2)19-15(20)13-8-12(13)9-5-10(17)7-11(18)6-9/h5-7,12-14H,3-4,8H2,1-2H3,(H,19,20)/t12-,13-,14+/m1/s1
InChIKeyCIOHGOMOEGKMHB-MCIONIFRSA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate (CID 96564557) is methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is CIOHGOMOEGKMHB-MCIONIFRSA-N. The full InChI is InChI=1S/C16H19Cl2NO3S/c1-22-16(21)14(3-4-23-2)19-15(20)13-8-12(13)9-5-10(17)7-11(18)6-9/h5-7,12-14H,3-4,8H2,1-2H3,(H,19,20)/t12-,13-,14+/m1/s1.
What are the key properties of methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 376.31 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 96564557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).