3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C19H31N3O4S — CID 142376624

IUPAC3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCCN(Cc1cc(C(OC/C(N)=C/N)C(C)(C)C(=O)O)ccc1C)S(C)=O
InChIInChI=1S/C19H31N3O4S/c1-6-22(27(5)25)11-15-9-14(8-7-13(15)2)17(19(3,4)18(23)24)26-12-16(21)10-20/h7-10,17H,6,11-12,20-21H2,1-5H3,(H,23,24)/b16-10-
InChIKeyNLWVZZBBZPWKQW-YBEGLDIGSA-N
MW397.54 g/mol
LogP2.04
Rot. Bonds10

About 3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 142376624) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID142376624
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCCN(Cc1cc(C(OC/C(N)=C/N)C(C)(C)C(=O)O)ccc1C)S(C)=O
InChIInChI=1S/C19H31N3O4S/c1-6-22(27(5)25)11-15-9-14(8-7-13(15)2)17(19(3,4)18(23)24)26-12-16(21)10-20/h7-10,17H,6,11-12,20-21H2,1-5H3,(H,23,24)/b16-10-
InChIKeyNLWVZZBBZPWKQW-YBEGLDIGSA-N
XLogP2.04
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 142376624) is 3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is CCN(Cc1cc(C(OC/C(N)=C/N)C(C)(C)C(=O)O)ccc1C)S(C)=O.
What is the InChIKey of 3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is NLWVZZBBZPWKQW-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-6-22(27(5)25)11-15-9-14(8-7-13(15)2)17(19(3,4)18(23)24)26-12-16(21)10-20/h7-10,17H,6,11-12,20-21H2,1-5H3,(H,23,24)/b16-10-.
What are the key properties of 3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 397.54 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 142376624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).