2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C18H22N2O4S — CID 18914699

IUPAC2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(CN)cc2)cc1)C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-12(2)17(18(21)22)20-25(23,24)16-9-7-15(8-10-16)14-5-3-13(11-19)4-6-14/h3-10,12,17,20H,11,19H2,1-2H3,(H,21,22)
InChIKeyQTBORBZHZRFVQM-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.20
Rot. Bonds7

About 2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 18914699) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID18914699
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(CN)cc2)cc1)C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-12(2)17(18(21)22)20-25(23,24)16-9-7-15(8-10-16)14-5-3-13(11-19)4-6-14/h3-10,12,17,20H,11,19H2,1-2H3,(H,21,22)
InChIKeyQTBORBZHZRFVQM-UHFFFAOYSA-N
XLogP2.20
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 136551844
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
CID 43169463
(2S)-2-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59150919
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68982188
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57397306
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 18914699) is 2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(CN)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is QTBORBZHZRFVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-12(2)17(18(21)22)20-25(23,24)16-9-7-15(8-10-16)14-5-3-13(11-19)4-6-14/h3-10,12,17,20H,11,19H2,1-2H3,(H,21,22).
What are the key properties of 2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 362.45 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 18914699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).