2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid

C16H25N3O6S — CID 122070401

IUPAC2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCOC(=O)c1cc(S(=O)(=O)NC2CC(N(CC)CC(=O)O)C2)cn1C
InChIInChI=1S/C16H25N3O6S/c1-4-19(10-15(20)21)12-6-11(7-12)17-26(23,24)13-8-14(18(3)9-13)16(22)25-5-2/h8-9,11-12,17H,4-7,10H2,1-3H3,(H,20,21)
InChIKeyYLIOCCAANWDDCJ-UHFFFAOYSA-N
MW387.46 g/mol
LogP0.42
Rot. Bonds9

About 2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122070401) has the molecular formula C16H25N3O6S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122070401
Molecular FormulaC16H25N3O6S
Molecular Weight387.46 g/mol
Exact Mass387.15
IUPAC Name2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCOC(=O)c1cc(S(=O)(=O)NC2CC(N(CC)CC(=O)O)C2)cn1C
InChIInChI=1S/C16H25N3O6S/c1-4-19(10-15(20)21)12-6-11(7-12)17-26(23,24)13-8-14(18(3)9-13)16(22)25-5-2/h8-9,11-12,17H,4-7,10H2,1-3H3,(H,20,21)
InChIKeyYLIOCCAANWDDCJ-UHFFFAOYSA-N
XLogP0.42
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[ethyl-[3-[(3-phenylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070489
2-[ethyl-[3-[[3-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070515
2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122070358
2-[[3-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
CID 122070459
2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
CID 122070388
2-[ethyl-[3-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070476
methyl 4-(cyclooctylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515635
ethyl 1-methyl-4-(oxolan-2-ylmethylsulfamoyl)pyrrole-2-carboxylate
CID 6623831
2-[cyclopropylmethyl-[3-[(4-ethoxyphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071739
ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 97306609
ethyl 4-[(3-ethoxycarbonylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 6623746
ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]pyrrole-2-carboxylate
CID 46271592

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid (CID 122070401) is 2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid is CCOC(=O)c1cc(S(=O)(=O)NC2CC(N(CC)CC(=O)O)C2)cn1C.
What is the InChIKey of 2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is YLIOCCAANWDDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O6S/c1-4-19(10-15(20)21)12-6-11(7-12)17-26(23,24)13-8-14(18(3)9-13)16(22)25-5-2/h8-9,11-12,17H,4-7,10H2,1-3H3,(H,20,21).
What are the key properties of 2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 387.46 g/mol, XLogP of 0.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122070401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).