2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid

C18H33N3O3S — CID 122005464

IUPAC2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCCSC1CCCCC1NC(=O)N1CCCC(N(C)CC(=O)O)CC1
InChIInChI=1S/C18H33N3O3S/c1-3-25-16-9-5-4-8-15(16)19-18(24)21-11-6-7-14(10-12-21)20(2)13-17(22)23/h14-16H,3-13H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyLCVTXOSKTNUKLH-UHFFFAOYSA-N
MW371.55 g/mol
LogP2.63
Rot. Bonds6

About 2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122005464) has the molecular formula C18H33N3O3S and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122005464
Molecular FormulaC18H33N3O3S
Molecular Weight371.55 g/mol
Exact Mass371.22
IUPAC Name2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCCSC1CCCCC1NC(=O)N1CCCC(N(C)CC(=O)O)CC1
InChIInChI=1S/C18H33N3O3S/c1-3-25-16-9-5-4-8-15(16)19-18(24)21-11-6-7-14(10-12-21)20(2)13-17(22)23/h14-16H,3-13H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyLCVTXOSKTNUKLH-UHFFFAOYSA-N
XLogP2.63
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid
CID 122012035
2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122002019
2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122003478
4-(1,3-dioxolan-2-yl)-N-[(1R,2S)-2-ethylsulfanylcyclohexyl]piperidine-1-carboxamide
CID 129397247
N-(2-ethylsulfanylcyclohexyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111841200
2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122012956
2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid
CID 122011340
2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122008100
2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid
CID 122009154
2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid
CID 122002488
2-[(1-ethylazepan-4-yl)-methylamino]acetic acid
CID 65077241
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid (CID 122005464) is 2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid is CCSC1CCCCC1NC(=O)N1CCCC(N(C)CC(=O)O)CC1.
What is the InChIKey of 2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is LCVTXOSKTNUKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3S/c1-3-25-16-9-5-4-8-15(16)19-18(24)21-11-6-7-14(10-12-21)20(2)13-17(22)23/h14-16H,3-13H2,1-2H3,(H,19,24)(H,22,23).
What are the key properties of 2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 371.55 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122005464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).