2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

C16H25N3O4S — CID 122072029

IUPAC2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESN#CCC1(CS(=O)(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)CC1
InChIInChI=1S/C16H25N3O4S/c17-6-5-16(3-4-16)11-24(22,23)18-13-7-14(8-13)19(10-15(20)21)9-12-1-2-12/h12-14,18H,1-5,7-11H2,(H,20,21)
InChIKeyDMFUVEVAHXRNAY-UHFFFAOYSA-N
MW355.46 g/mol
LogP0.93
Rot. Bonds10

About 2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 122072029) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID122072029
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESN#CCC1(CS(=O)(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)CC1
InChIInChI=1S/C16H25N3O4S/c17-6-5-16(3-4-16)11-24(22,23)18-13-7-14(8-13)19(10-15(20)21)9-12-1-2-12/h12-14,18H,1-5,7-11H2,(H,20,21)
InChIKeyDMFUVEVAHXRNAY-UHFFFAOYSA-N
XLogP0.93
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid with MolForge

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Related Compounds

2-[[3-[(3-cyano-3-methylbutyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122072017
2-[cyclopropylmethyl-[3-(4-fluorobutylsulfonylamino)cyclobutyl]amino]acetic acid
CID 122072023
2-[cyclopropylmethyl-[3-[[cyclopropylmethyl(methyl)sulfamoyl]amino]cyclobutyl]amino]acetic acid
CID 122071838
2-[cyclopropylmethyl-[3-[(2-methoxy-2-methylpropyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071999
2-[cyclopropylmethyl-[3-(1,1,1-trifluoropropan-2-ylsulfonylamino)cyclobutyl]amino]acetic acid
CID 122071918
2-[cyclopropylmethyl-[3-[(4,4-dimethylcyclohexyl)amino]cyclobutyl]amino]acetic acid
CID 122041865
2-[cyclopropylmethyl-[3-[(2,6-dimethylmorpholin-4-yl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071742
2-[[3-(cyclobutylmethylsulfonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122070345
2-[cyclopropylmethyl-[3-(thiophen-3-ylsulfonylamino)cyclobutyl]amino]acetic acid
CID 122072028
2-[cyclopropylmethyl-[3-[(2-methylpiperidin-1-yl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071800
2-[cyclopropylmethyl-[3-[(4-methylthiophen-2-yl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122072051
2-[cyclopropylmethyl-[3-[(2,5-difluorophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071751

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (CID 122072029) is 2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is N#CCC1(CS(=O)(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)CC1.
What is the InChIKey of 2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is DMFUVEVAHXRNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c17-6-5-16(3-4-16)11-24(22,23)18-13-7-14(8-13)19(10-15(20)21)9-12-1-2-12/h12-14,18H,1-5,7-11H2,(H,20,21).
What are the key properties of 2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 355.46 g/mol, XLogP of 0.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 122072029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).