2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid

C17H30N2O3 — CID 122011341

IUPAC2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NC1CCC2(CCCCC2)CC1)C(=O)O
InChIInChI=1S/C17H30N2O3/c1-13(15(20)21)12-19(2)16(22)18-14-6-10-17(11-7-14)8-4-3-5-9-17/h13-14H,3-12H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyQBWAMOMGNPJNBX-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.24
Rot. Bonds4

About 2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid

2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid (PubChem CID 122011341) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid
PubChem CID122011341
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NC1CCC2(CCCCC2)CC1)C(=O)O
InChIInChI=1S/C17H30N2O3/c1-13(15(20)21)12-19(2)16(22)18-14-6-10-17(11-7-14)8-4-3-5-9-17/h13-14H,3-12H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyQBWAMOMGNPJNBX-UHFFFAOYSA-N
XLogP3.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid
CID 122010343
3-[(4-ethylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007231
3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122009970
2-methyl-3-[methyl-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]amino]propanoic acid
CID 103968098
2-methyl-3-[methyl(thiolan-3-ylcarbamoyl)amino]propanoic acid
CID 103064184
3-[di(cyclobutyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122014139
2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid
CID 114108655
2-methyl-3-[methyl-[(2-methylcyclopropyl)carbamoyl]amino]propanoic acid
CID 62409602
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-cyclohexyl-1-methylurea
CID 54991840
3-cyclohexyl-1-methyl-1-(2-methylbutyl)urea
CID 115585875
2-(spiro[4.5]decan-8-ylamino)propanoic acid
CID 114817551
3-cyclobutyl-1-methyl-1-(2-methylbutyl)urea
CID 115621990

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid (CID 122011341) is 2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid is CC(CN(C)C(=O)NC1CCC2(CCCCC2)CC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid?
The InChIKey is QBWAMOMGNPJNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-13(15(20)21)12-19(2)16(22)18-14-6-10-17(11-7-14)8-4-3-5-9-17/h13-14H,3-12H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid?
2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid has a molecular weight of 310.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 122011341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).