2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid

C16H30N2O3 — CID 122010343

IUPAC2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NC1CCCC(C(C)C)CC1)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-11(2)13-6-5-7-14(9-8-13)17-16(21)18(4)10-12(3)15(19)20/h11-14H,5-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyZJJIIPHNVAVPEN-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.95
Rot. Bonds5

About 2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid (PubChem CID 122010343) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid
PubChem CID122010343
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NC1CCCC(C(C)C)CC1)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-11(2)13-6-5-7-14(9-8-13)17-16(21)18(4)10-12(3)15(19)20/h11-14H,5-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyZJJIIPHNVAVPEN-UHFFFAOYSA-N
XLogP2.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-ethylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007231
2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid
CID 122011341
3-[di(cyclobutyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122014139
2-methyl-3-[methyl(thiolan-3-ylcarbamoyl)amino]propanoic acid
CID 103064184
3-cyclobutyl-1-methyl-1-(2-methylbutyl)urea
CID 115621990
1,1-dimethyl-3-(4-propan-2-ylcyclohexyl)urea
CID 127484817
2-methyl-3-[methyl-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]amino]propanoic acid
CID 103968098
3-cyclobutyl-1-methyl-1-(3-methylbutyl)urea
CID 115617736
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-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122009970

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid (CID 122010343) is 2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid is CC(CN(C)C(=O)NC1CCCC(C(C)C)CC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid?
The InChIKey is ZJJIIPHNVAVPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-11(2)13-6-5-7-14(9-8-13)17-16(21)18(4)10-12(3)15(19)20/h11-14H,5-10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid has a molecular weight of 298.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122010343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).