2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C31H39N3O7S — CID 70941548

IUPAC2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)C(N)(Cc2ccc(C(C)(C)C)cc2)c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C31H39N3O7S/c1-29(2,3)22-13-11-21(12-14-22)19-31(32,42(38,39)24-17-15-23(40-7)16-18-24)25-9-8-10-26(33-25)34(20-27(35)36)28(37)41-30(4,5)6/h8-18H,19-20,32H2,1-7H3,(H,35,36)
InChIKeyGHBJPNCJDJNTST-UHFFFAOYSA-N
MW597.73 g/mol
LogP5.04
Rot. Bonds9

About 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70941548) has the molecular formula C31H39N3O7S and a molecular weight of 597.73 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID70941548
Molecular FormulaC31H39N3O7S
Molecular Weight597.73 g/mol
Exact Mass597.25
IUPAC Name2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)C(N)(Cc2ccc(C(C)(C)C)cc2)c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C31H39N3O7S/c1-29(2,3)22-13-11-21(12-14-22)19-31(32,42(38,39)24-17-15-23(40-7)16-18-24)25-9-8-10-26(33-25)34(20-27(35)36)28(37)41-30(4,5)6/h8-18H,19-20,32H2,1-7H3,(H,35,36)
InChIKeyGHBJPNCJDJNTST-UHFFFAOYSA-N
XLogP5.04
TPSA149.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70941548) is 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is COc1ccc(S(=O)(=O)C(N)(Cc2ccc(C(C)(C)C)cc2)c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is GHBJPNCJDJNTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O7S/c1-29(2,3)22-13-11-21(12-14-22)19-31(32,42(38,39)24-17-15-23(40-7)16-18-24)25-9-8-10-26(33-25)34(20-27(35)36)28(37)41-30(4,5)6/h8-18H,19-20,32H2,1-7H3,(H,35,36).
What are the key properties of 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 597.73 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70941548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).