2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid

C16H23N3O6S — CID 122070388

IUPAC2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NS(=O)(=O)c2cc(C)cc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C16H23N3O6S/c1-4-18(9-16(20)21)13-7-12(8-13)17-26(24,25)15-6-10(2)5-14(11(15)3)19(22)23/h5-6,12-13,17H,4,7-9H2,1-3H3,(H,20,21)
InChIKeyIZUPNVQOTVGTRL-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.43
Rot. Bonds8

About 2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122070388) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122070388
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NS(=O)(=O)c2cc(C)cc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C16H23N3O6S/c1-4-18(9-16(20)21)13-7-12(8-13)17-26(24,25)15-6-10(2)5-14(11(15)3)19(22)23/h5-6,12-13,17H,4,7-9H2,1-3H3,(H,20,21)
InChIKeyIZUPNVQOTVGTRL-UHFFFAOYSA-N
XLogP1.43
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071861
2-[ethyl-[3-[[3-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070515
2-[ethyl-[3-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070476
2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122070358
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071896
2-[ethyl-[3-[(3-phenylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070489
2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122062077
2-[[3-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
CID 122070459
2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
CID 122070354
2-[ethyl-[3-[(4-fluoro-1H-indol-3-yl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070394
2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122026291
2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid
CID 122062108

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid (CID 122070388) is 2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NS(=O)(=O)c2cc(C)cc([N+](=O)[O-])c2C)C1.
What is the InChIKey of 2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is IZUPNVQOTVGTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-4-18(9-16(20)21)13-7-12(8-13)17-26(24,25)15-6-10(2)5-14(11(15)3)19(22)23/h5-6,12-13,17H,4,7-9H2,1-3H3,(H,20,21).
What are the key properties of 2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 385.44 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122070388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).