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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Related Compounds

N-[2-hydroxy-3-(propan-2-ylamino)propyl]-N,4-dimethylbenzenesulfonamide
CID 71779617
(2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid
CID 42100963
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid
CID 103246096
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 28633736
(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20582824
N-(2-hydroxypropyl)-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 55060830
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 69493089
N-(2-hydrazinyl-2-oxoethyl)-N,4-dimethylbenzenesulfonamide
CID 2302661
3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059112
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108

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).