methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate

C25H40ClNO3S — CID 139546471

IUPACmethyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(C)C)[C@@](C)(NS(=O)C(C)(C)C)c1ccc([C@@H]2CC2C(C)(C)C)c(Cl)c1
InChIInChI=1S/C25H40ClNO3S/c1-15(2)21(22(28)30-10)25(9,27-31(29)24(6,7)8)16-11-12-17(20(26)13-16)18-14-19(18)23(3,4)5/h11-13,15,18-19,21,27H,14H2,1-10H3/t18-,19?,21?,25-,31?/m0/s1
InChIKeySVFZUVOTGSYNID-IKIDABNGSA-N
MW470.12 g/mol
LogP6.20
Rot. Bonds7

About methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate

methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate (PubChem CID 139546471) has the molecular formula C25H40ClNO3S and a molecular weight of 470.12 g/mol. Its IUPAC name is methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate
PubChem CID139546471
Molecular FormulaC25H40ClNO3S
Molecular Weight470.12 g/mol
Exact Mass469.24
IUPAC Namemethyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(C)C)[C@@](C)(NS(=O)C(C)(C)C)c1ccc([C@@H]2CC2C(C)(C)C)c(Cl)c1
InChIInChI=1S/C25H40ClNO3S/c1-15(2)21(22(28)30-10)25(9,27-31(29)24(6,7)8)16-11-12-17(20(26)13-16)18-14-19(18)23(3,4)5/h11-13,15,18-19,21,27H,14H2,1-10H3/t18-,19?,21?,25-,31?/m0/s1
InChIKeySVFZUVOTGSYNID-IKIDABNGSA-N
XLogP6.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.12
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate with MolForge

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Related Compounds

ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate
CID 153435935
methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62395949
methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate
CID 55071407
methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate
CID 140758091
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-propan-2-ylbutanoate
CID 62395794
methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate
CID 66579814
methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate
CID 114081535
methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate
CID 62395639
methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311074
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311073
methyl 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117424988
methyl 3-hydroxy-2-propan-2-yl-3-(2,4,6-trimethylphenyl)butanoate
CID 62395638

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate?
The IUPAC name of methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate (CID 139546471) is methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate.
What is the SMILES notation for methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate?
The canonical SMILES for methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate is COC(=O)C(C(C)C)[C@@](C)(NS(=O)C(C)(C)C)c1ccc([C@@H]2CC2C(C)(C)C)c(Cl)c1.
What is the InChIKey of methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate?
The InChIKey is SVFZUVOTGSYNID-IKIDABNGSA-N. The full InChI is InChI=1S/C25H40ClNO3S/c1-15(2)21(22(28)30-10)25(9,27-31(29)24(6,7)8)16-11-12-17(20(26)13-16)18-14-19(18)23(3,4)5/h11-13,15,18-19,21,27H,14H2,1-10H3/t18-,19?,21?,25-,31?/m0/s1.
What are the key properties of methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate?
methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate has a molecular weight of 470.12 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate is sourced from PubChem (CID 139546471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).