(2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid

C28H27NO8S2 — CID 139559930

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)Cc2ccc(N([C@@H](C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H27NO8S2/c1-19(28(30)31)29(39(34,35)24-15-11-22(37-3)12-16-24)27-17-8-20(25-6-4-5-7-26(25)27)18-38(32,33)23-13-9-21(36-2)10-14-23/h4-17,19H,18H2,1-3H3,(H,30,31)/t19-/m0/s1
InChIKeyZGCAXGWKZBFCEZ-IBGZPJMESA-N
MW569.66 g/mol
LogP4.50
Rot. Bonds10

About (2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid

(2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid (PubChem CID 139559930) has the molecular formula C28H27NO8S2 and a molecular weight of 569.66 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid
PubChem CID139559930
Molecular FormulaC28H27NO8S2
Molecular Weight569.66 g/mol
Exact Mass569.12
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)Cc2ccc(N([C@@H](C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H27NO8S2/c1-19(28(30)31)29(39(34,35)24-15-11-22(37-3)12-16-24)27-17-8-20(25-6-4-5-7-26(25)27)18-38(32,33)23-13-9-21(36-2)10-14-23/h4-17,19H,18H2,1-3H3,(H,30,31)/t19-/m0/s1
InChIKeyZGCAXGWKZBFCEZ-IBGZPJMESA-N
XLogP4.50
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid (CID 139559930) is (2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid is COc1ccc(S(=O)(=O)Cc2ccc(N([C@@H](C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid?
The InChIKey is ZGCAXGWKZBFCEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27NO8S2/c1-19(28(30)31)29(39(34,35)24-15-11-22(37-3)12-16-24)27-17-8-20(25-6-4-5-7-26(25)27)18-38(32,33)23-13-9-21(36-2)10-14-23/h4-17,19H,18H2,1-3H3,(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid?
(2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid has a molecular weight of 569.66 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid is sourced from PubChem (CID 139559930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).