3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid

C18H26N2O4 — CID 122009970

IUPAC3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCC(O)(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C18H26N2O4/c1-13(16(21)22)12-20(2)17(23)19-15-8-10-18(24,11-9-15)14-6-4-3-5-7-14/h3-7,13,15,24H,8-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyIGQGAAWWUSUXMK-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.18
Rot. Bonds5

About 3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122009970) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122009970
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCC(O)(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C18H26N2O4/c1-13(16(21)22)12-20(2)17(23)19-15-8-10-18(24,11-9-15)14-6-4-3-5-7-14/h3-7,13,15,24H,8-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyIGQGAAWWUSUXMK-UHFFFAOYSA-N
XLogP2.18
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid
CID 122011341
3-[(4-ethylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007231
3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122002977
2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid
CID 122010343
2-methyl-3-[methyl-(1-phenylcyclopropanecarbonyl)amino]propanoic acid
CID 55008067
2-methyl-3-[methyl-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]amino]propanoic acid
CID 103968098
3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122013267
2-methyl-3-[methyl(thiolan-3-ylcarbamoyl)amino]propanoic acid
CID 103064184
2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid
CID 122016764
tert-butyl N-(4-hydroxy-4-phenylcyclohexyl)carbamate
CID 142554256
3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122002641
3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122017052

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122009970) is 3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC1CCC(O)(c2ccccc2)CC1)C(=O)O.
What is the InChIKey of 3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is IGQGAAWWUSUXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(16(21)22)12-20(2)17(23)19-15-8-10-18(24,11-9-15)14-6-4-3-5-7-14/h3-7,13,15,24H,8-12H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122009970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).