2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid

C16H24N2O2S — CID 122042403

IUPAC2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ccc(SC)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-3-18(11-16(19)20)14-8-13(9-14)17-10-12-4-6-15(21-2)7-5-12/h4-7,13-14,17H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyXKNROYHSFYKLGG-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.44
Rot. Bonds8

About 2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid (PubChem CID 122042403) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
PubChem CID122042403
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ccc(SC)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-3-18(11-16(19)20)14-8-13(9-14)17-10-12-4-6-15(21-2)7-5-12/h4-7,13-14,17H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyXKNROYHSFYKLGG-UHFFFAOYSA-N
XLogP2.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041592
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[[3-[(3,4-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042566
2-[[3-[[4-(cyclopropylmethoxy)phenyl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042425
2-[[3-[(3,4-dimethoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042559
2-[ethyl-[3-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]cyclobutyl]amino]acetic acid
CID 122042424
2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042229
2-[ethyl-[3-[(5-methoxycarbonylfuran-2-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122042779
2-[ethyl-[3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041968
2-[ethyl-[3-[(5-fluoro-2-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042676
2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042225
2-[[3-[(4-bromophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041638

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid (CID 122042403) is 2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NCc2ccc(SC)cc2)C1.
What is the InChIKey of 2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The InChIKey is XKNROYHSFYKLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-18(11-16(19)20)14-8-13(9-14)17-10-12-4-6-15(21-2)7-5-12/h4-7,13-14,17H,3,8-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid has a molecular weight of 308.45 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122042403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).