methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate

C16H26N2O5S — CID 70075548

IUPACmethyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(NCCO)cc1)C(=O)OC
InChIInChI=1S/C16H26N2O5S/c1-3-4-11-24(21,22)18-15(16(20)23-2)12-13-5-7-14(8-6-13)17-9-10-19/h5-8,15,17-19H,3-4,9-12H2,1-2H3
InChIKeyFPIDWXZESMHROX-UHFFFAOYSA-N
MW358.46 g/mol
LogP0.89
Rot. Bonds11

About methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate

methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate (PubChem CID 70075548) has the molecular formula C16H26N2O5S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate
PubChem CID70075548
Molecular FormulaC16H26N2O5S
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC Namemethyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(NCCO)cc1)C(=O)OC
InChIInChI=1S/C16H26N2O5S/c1-3-4-11-24(21,22)18-15(16(20)23-2)12-13-5-7-14(8-6-13)17-9-10-19/h5-8,15,17-19H,3-4,9-12H2,1-2H3
InChIKeyFPIDWXZESMHROX-UHFFFAOYSA-N
XLogP0.89
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate
CID 175024920
methyl (2R)-2-(butylsulfonylamino)-3-hydroxypropanoate
CID 93038199
methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate
CID 139659403
benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate
CID 140990978
methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
CID 116815015
methyl 3-amino-2-(butylsulfonylamino)propanoate
CID 19066399
methyl (2S)-3-amino-2-(butylsulfonylamino)propanoate
CID 10752421
2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid
CID 138111077
methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
CID 67844787
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
methyl 4-amino-2-(butylsulfonylamino)-4-oxobutanoate
CID 57264871

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate?
The IUPAC name of methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate (CID 70075548) is methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate.
What is the SMILES notation for methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate?
The canonical SMILES for methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate is CCCCS(=O)(=O)NC(Cc1ccc(NCCO)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate?
The InChIKey is FPIDWXZESMHROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5S/c1-3-4-11-24(21,22)18-15(16(20)23-2)12-13-5-7-14(8-6-13)17-9-10-19/h5-8,15,17-19H,3-4,9-12H2,1-2H3.
What are the key properties of methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate?
methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate has a molecular weight of 358.46 g/mol, XLogP of 0.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate is sourced from PubChem (CID 70075548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).