2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid

C10H17NO3 — CID 123873971

IUPAC2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid
SMILESCC1CCC(=O)C(CC(N)C(=O)O)C1
InChIInChI=1S/C10H17NO3/c1-6-2-3-9(12)7(4-6)5-8(11)10(13)14/h6-8H,2-5,11H2,1H3,(H,13,14)
InChIKeyWTCSLLDVJOGOJH-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.79
Rot. Bonds3

About 2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid

2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid (PubChem CID 123873971) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid
PubChem CID123873971
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid
SMILESCC1CCC(=O)C(CC(N)C(=O)O)C1
InChIInChI=1S/C10H17NO3/c1-6-2-3-9(12)7(4-6)5-8(11)10(13)14/h6-8H,2-5,11H2,1H3,(H,13,14)
InChIKeyWTCSLLDVJOGOJH-UHFFFAOYSA-N
XLogP0.79
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 24974245
4-methyl-2-(3-oxobutyl)cyclohexan-1-one
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CID 59382839
(2R)-2-amino-3-(2-methylidenecyclopropyl)propanoic acid
CID 131034115
2-amino-3-[(1R)-2-methylidenecyclopropyl]propanoic acid
CID 175266856
(2S)-2-amino-3-(2-cyclopropylidenecyclopropyl)propanoic acid
CID 100928165
(2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid
CID 57340121
2-amino-3-(2-oxopiperidin-3-yl)propanoic acid
CID 22247801
2-[(3,5-dimethylpiperidin-1-yl)methyl]-4-methylcyclohexan-1-one
CID 62612344
2-amino-3-cyclopropylpropanoic acid
CID 519178
cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one
CID 124511940
2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one
CID 105404505

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid (CID 123873971) is 2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid is CC1CCC(=O)C(CC(N)C(=O)O)C1.
What is the InChIKey of 2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid?
The InChIKey is WTCSLLDVJOGOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6-2-3-9(12)7(4-6)5-8(11)10(13)14/h6-8H,2-5,11H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid?
2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid has a molecular weight of 199.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid is sourced from PubChem (CID 123873971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).