2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid

C15H22N2O7S — CID 71945516

IUPAC2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(O)CNC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H22N2O7S/c1-10-3-5-12(6-4-10)25(23,24)17(2)9-11(18)8-16-13(15(21)22)7-14(19)20/h3-6,11,13,16,18H,7-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRJXZOFPLTWPBHF-UHFFFAOYSA-N
MW374.42 g/mol
LogP-0.51
Rot. Bonds10

About 2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid

2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid (PubChem CID 71945516) has the molecular formula C15H22N2O7S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid
PubChem CID71945516
Molecular FormulaC15H22N2O7S
Molecular Weight374.42 g/mol
Exact Mass374.11
IUPAC Name2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(O)CNC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H22N2O7S/c1-10-3-5-12(6-4-10)25(23,24)17(2)9-11(18)8-16-13(15(21)22)7-14(19)20/h3-6,11,13,16,18H,7-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRJXZOFPLTWPBHF-UHFFFAOYSA-N
XLogP-0.51
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid (CID 71945516) is 2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid is Cc1ccc(S(=O)(=O)N(C)CC(O)CNC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid?
The InChIKey is RJXZOFPLTWPBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O7S/c1-10-3-5-12(6-4-10)25(23,24)17(2)9-11(18)8-16-13(15(21)22)7-14(19)20/h3-6,11,13,16,18H,7-9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid?
2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid has a molecular weight of 374.42 g/mol, XLogP of -0.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-[methyl-(4-methylphenyl)sulfonylamino]propyl]amino]butanedioic acid is sourced from PubChem (CID 71945516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).