(2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid

C25H30ClNO8S — CID 57119776

IUPAC(2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
SMILESCC(C)(C)OC(=O)N([C@@](CC(=O)O)(C(=O)O)C(C)(C)C)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H30ClNO8S/c1-23(2,3)25(21(30)31,15-20(28)29)27(22(32)35-24(4,5)6)36(33,34)19-13-9-17(10-14-19)16-7-11-18(26)12-8-16/h7-14H,15H2,1-6H3,(H,28,29)(H,30,31)/t25-/m0/s1
InChIKeyBFHRLNZNEGNBQJ-VWLOTQADSA-N
MW540.03 g/mol
LogP5.28
Rot. Bonds7

About (2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid

(2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid (PubChem CID 57119776) has the molecular formula C25H30ClNO8S and a molecular weight of 540.03 g/mol. Its IUPAC name is (2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
PubChem CID57119776
Molecular FormulaC25H30ClNO8S
Molecular Weight540.03 g/mol
Exact Mass539.14
IUPAC Name(2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
SMILESCC(C)(C)OC(=O)N([C@@](CC(=O)O)(C(=O)O)C(C)(C)C)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H30ClNO8S/c1-23(2,3)25(21(30)31,15-20(28)29)27(22(32)35-24(4,5)6)36(33,34)19-13-9-17(10-14-19)16-7-11-18(26)12-8-16/h7-14H,15H2,1-6H3,(H,28,29)(H,30,31)/t25-/m0/s1
InChIKeyBFHRLNZNEGNBQJ-VWLOTQADSA-N
XLogP5.28
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.03
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid (CID 57119776) is (2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid is CC(C)(C)OC(=O)N([C@@](CC(=O)O)(C(=O)O)C(C)(C)C)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid?
The InChIKey is BFHRLNZNEGNBQJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30ClNO8S/c1-23(2,3)25(21(30)31,15-20(28)29)27(22(32)35-24(4,5)6)36(33,34)19-13-9-17(10-14-19)16-7-11-18(26)12-8-16/h7-14H,15H2,1-6H3,(H,28,29)(H,30,31)/t25-/m0/s1.
What are the key properties of (2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid?
(2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid has a molecular weight of 540.03 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid is sourced from PubChem (CID 57119776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).