2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid

C15H21NO6S — CID 120968689

IUPAC2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid
SMILESCCCC(NS(=O)(=O)c1ccc(C)c(C(=O)OCC)c1)C(=O)O
InChIInChI=1S/C15H21NO6S/c1-4-6-13(14(17)18)16-23(20,21)11-8-7-10(3)12(9-11)15(19)22-5-2/h7-9,13,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyKIZZJDQTMTZWMC-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.70
Rot. Bonds8

About 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid

2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid (PubChem CID 120968689) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid
PubChem CID120968689
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid
SMILESCCCC(NS(=O)(=O)c1ccc(C)c(C(=O)OCC)c1)C(=O)O
InChIInChI=1S/C15H21NO6S/c1-4-6-13(14(17)18)16-23(20,21)11-8-7-10(3)12(9-11)15(19)22-5-2/h7-9,13,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyKIZZJDQTMTZWMC-UHFFFAOYSA-N
XLogP1.70
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
CID 120968715
(2R)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
CID 120968800
2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid
CID 120968641
2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
CID 91901067
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 93252502
2-[(3-methoxycarbonylphenyl)sulfonylamino]pentanoic acid
CID 43631243
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
(2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]pentanoic acid
CID 104935403
2-[(4-fluorophenyl)sulfonylamino]pentanoic acid
CID 3745894
2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pentanoic acid
CID 43631170
(2S)-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pentanoic acid
CID 104934811
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid (CID 120968689) is 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid is CCCC(NS(=O)(=O)c1ccc(C)c(C(=O)OCC)c1)C(=O)O.
What is the InChIKey of 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is KIZZJDQTMTZWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-4-6-13(14(17)18)16-23(20,21)11-8-7-10(3)12(9-11)15(19)22-5-2/h7-9,13,16H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid?
2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 343.40 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 120968689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).