2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid

C21H37N3O3 — CID 122011340

IUPAC2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)NC2CCC3(CCCCC3)CC2)CC1
InChIInChI=1S/C21H37N3O3/c1-23(16-19(25)26)18-6-5-14-24(15-9-18)20(27)22-17-7-12-21(13-8-17)10-3-2-4-11-21/h17-18H,2-16H2,1H3,(H,22,27)(H,25,26)
InChIKeySTXZKQCOVBUBTC-UHFFFAOYSA-N
MW379.55 g/mol
LogP3.46
Rot. Bonds4

About 2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid

2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid (PubChem CID 122011340) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid
PubChem CID122011340
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)NC2CCC3(CCCCC3)CC2)CC1
InChIInChI=1S/C21H37N3O3/c1-23(16-19(25)26)18-6-5-14-24(15-9-18)20(27)22-17-7-12-21(13-8-17)10-3-2-4-11-21/h17-18H,2-16H2,1H3,(H,22,27)(H,25,26)
InChIKeySTXZKQCOVBUBTC-UHFFFAOYSA-N
XLogP3.46
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122003478
2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid
CID 122009154
2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122008100
N-cyclopentyl-3-azaspiro[5.5]undecane-3-carboxamide
CID 115605548
2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122002019
2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122005464
2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid
CID 122012035
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736
2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid
CID 122002488
2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122012956
N-cyclohexyl-3-(dimethylamino)piperidine-1-carboxamide
CID 115613906
2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122011766

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid (CID 122011340) is 2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid is CN(CC(=O)O)C1CCCN(C(=O)NC2CCC3(CCCCC3)CC2)CC1.
What is the InChIKey of 2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid?
The InChIKey is STXZKQCOVBUBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-23(16-19(25)26)18-6-5-14-24(15-9-18)20(27)22-17-7-12-21(13-8-17)10-3-2-4-11-21/h17-18H,2-16H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid?
2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid has a molecular weight of 379.55 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 122011340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).