2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid

C29H37N3O5S — CID 70815406

IUPAC2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CC(N)(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H37N3O5S/c1-5-6-18-28(2,3)22-12-10-21(11-13-22)19-29(30,25-8-7-9-26(32-25)31-20-27(33)34)38(35,36)24-16-14-23(37-4)15-17-24/h7-17H,5-6,18-20,30H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyYDIVDGJGWASTMC-UHFFFAOYSA-N
MW539.70 g/mol
LogP4.88
Rot. Bonds13

About 2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 70815406) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid
PubChem CID70815406
Molecular FormulaC29H37N3O5S
Molecular Weight539.70 g/mol
Exact Mass539.25
IUPAC Name2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CC(N)(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H37N3O5S/c1-5-6-18-28(2,3)22-12-10-21(11-13-22)19-29(30,25-8-7-9-26(32-25)31-20-27(33)34)38(35,36)24-16-14-23(37-4)15-17-24/h7-17H,5-6,18-20,30H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyYDIVDGJGWASTMC-UHFFFAOYSA-N
XLogP4.88
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid (CID 70815406) is 2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid is CCCCC(C)(C)c1ccc(CC(N)(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is YDIVDGJGWASTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-5-6-18-28(2,3)22-12-10-21(11-13-22)19-29(30,25-8-7-9-26(32-25)31-20-27(33)34)38(35,36)24-16-14-23(37-4)15-17-24/h7-17H,5-6,18-20,30H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 539.70 g/mol, XLogP of 4.88, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-1-(4-methoxyphenyl)sulfonyl-2-[4-(2-methylhexan-2-yl)phenyl]ethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 70815406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).