2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid

C18H33NO3 — CID 165477792

IUPAC2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid
SMILESCC(C)C1CCC(CC(CNC(=O)C(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C18H33NO3/c1-12(2)14-8-6-13(7-9-14)10-15(16(20)21)11-19-17(22)18(3,4)5/h12-15H,6-11H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyNHIFRKKZNAYIHH-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.70
Rot. Bonds6

About 2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid

2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid (PubChem CID 165477792) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid
PubChem CID165477792
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid
SMILESCC(C)C1CCC(CC(CNC(=O)C(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C18H33NO3/c1-12(2)14-8-6-13(7-9-14)10-15(16(20)21)11-19-17(22)18(3,4)5/h12-15H,6-11H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyNHIFRKKZNAYIHH-UHFFFAOYSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid
CID 165476044
2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473759
3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoic acid
CID 66166212
2-bromo-N-(2,2-dicyclopropylethyl)-2-methylpropanamide
CID 114328830
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-2,2-dimethylpropanamide
CID 95292122
2,2-dimethyl-N-[(2S)-2,4,4-trimethyl-3-oxopentyl]propanamide
CID 166979510
2-[(4-hydroxycyclohexyl)methyl]butanoic acid
CID 142704422
1-propan-2-yl-4-[2-(4-propan-2-ylcyclohexyl)ethyl]cyclohexane
CID 154060378
3-cyclopropyl-3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propanoic acid
CID 81362383
4-methyl-2-[(2,2,4-trimethylpentanoylamino)methyl]pentanoic acid
CID 120688025
N-(1-cyclopropylpropan-2-yl)-2-hydroxy-2-methylpropanamide
CID 103430059
2-[(cyclopentylmethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473976

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid?
The IUPAC name of 2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid (CID 165477792) is 2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid.
What is the SMILES notation for 2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid?
The canonical SMILES for 2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid is CC(C)C1CCC(CC(CNC(=O)C(C)(C)C)C(=O)O)CC1.
What is the InChIKey of 2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid?
The InChIKey is NHIFRKKZNAYIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-12(2)14-8-6-13(7-9-14)10-15(16(20)21)11-19-17(22)18(3,4)5/h12-15H,6-11H2,1-5H3,(H,19,22)(H,20,21).
What are the key properties of 2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid?
2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid has a molecular weight of 311.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid is sourced from PubChem (CID 165477792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).