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

C18H26N2O2S — CID 122041592

IUPAC2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
SMILESCSc1ccc(CNC2CC(N(CC(=O)O)CC3CC3)C2)cc1
InChIInChI=1S/C18H26N2O2S/c1-23-17-6-4-13(5-7-17)10-19-15-8-16(9-15)20(12-18(21)22)11-14-2-3-14/h4-7,14-16,19H,2-3,8-12H2,1H3,(H,21,22)
InChIKeyKBUVORRMWNEPCF-UHFFFAOYSA-N
MW334.48 g/mol
LogP2.83
Rot. Bonds9

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

2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid (PubChem CID 122041592) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
PubChem CID122041592
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
SMILESCSc1ccc(CNC2CC(N(CC(=O)O)CC3CC3)C2)cc1
InChIInChI=1S/C18H26N2O2S/c1-23-17-6-4-13(5-7-17)10-19-15-8-16(9-15)20(12-18(21)22)11-14-2-3-14/h4-7,14-16,19H,2-3,8-12H2,1H3,(H,21,22)
InChIKeyKBUVORRMWNEPCF-UHFFFAOYSA-N
XLogP2.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042403
2-[[3-[(4-bromophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041638
2-[cyclopropylmethyl-[3-(thiophen-3-ylmethylamino)cyclobutyl]amino]acetic acid
CID 122041559
2-[cyclopropylmethyl-[3-[(2-methylquinolin-6-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122041663
2-[[3-[[4-(cyclopropylmethoxy)phenyl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042425
2-[cyclopropylmethyl-[3-[(2,3-dimethylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041681
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041557
2-[cyclopropylmethyl-[3-[[2-(2-methylphenyl)phenyl]methylamino]cyclobutyl]amino]acetic acid
CID 122041364
2-[cyclopropylmethyl-[3-[2-(3-methylphenyl)ethylamino]cyclobutyl]amino]acetic acid
CID 122041350
2-[cyclopropylmethyl-[3-[(1-ethenylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122041579
2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122041427

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid (CID 122041592) is 2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid is CSc1ccc(CNC2CC(N(CC(=O)O)CC3CC3)C2)cc1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The InChIKey is KBUVORRMWNEPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-23-17-6-4-13(5-7-17)10-19-15-8-16(9-15)20(12-18(21)22)11-14-2-3-14/h4-7,14-16,19H,2-3,8-12H2,1H3,(H,21,22).
What are the key properties of 2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid has a molecular weight of 334.48 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122041592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).