(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid

C21H22N2O5S — CID 11796060

IUPAC(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cccc12
InChIInChI=1S/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(27,28)22-18(21(25)26)13-14-9-11-15(24)12-10-14/h3-12,18,22,24H,13H2,1-2H3,(H,25,26)/t18-/m0/s1
InChIKeyJPGUWJLXQOQWNI-SFHVURJKSA-N
MW414.48 g/mol
LogP2.59
Rot. Bonds7

About (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 11796060) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID11796060
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cccc12
InChIInChI=1S/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(27,28)22-18(21(25)26)13-14-9-11-15(24)12-10-14/h3-12,18,22,24H,13H2,1-2H3,(H,25,26)/t18-/m0/s1
InChIKeyJPGUWJLXQOQWNI-SFHVURJKSA-N
XLogP2.59
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 11796060) is (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid is CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cccc12.
What is the InChIKey of (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JPGUWJLXQOQWNI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(27,28)22-18(21(25)26)13-14-9-11-15(24)12-10-14/h3-12,18,22,24H,13H2,1-2H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 414.48 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 11796060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).