2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid

C14H25NO3 — CID 118049966

IUPAC2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid
SMILESCC1CCC(C(C)C)C(CCNC(=O)C(=O)O)C1
InChIInChI=1S/C14H25NO3/c1-9(2)12-5-4-10(3)8-11(12)6-7-15-13(16)14(17)18/h9-12H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKKTCQKQDEIJKAP-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.29
Rot. Bonds4

About 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid

2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid (PubChem CID 118049966) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid
PubChem CID118049966
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid
SMILESCC1CCC(C(C)C)C(CCNC(=O)C(=O)O)C1
InChIInChI=1S/C14H25NO3/c1-9(2)12-5-4-10(3)8-11(12)6-7-15-13(16)14(17)18/h9-12H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKKTCQKQDEIJKAP-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methanol
CID 14166067
(1S,2S,4S)-2-ethyl-4-methyl-1-propan-2-ylcyclohexane
CID 166124501
2-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]ethoxy]ethanol
CID 141258734
5-(5-methyl-2-propan-2-ylcyclohexyl)pent-2-en-1-ol
CID 174145387
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate
CID 153428354
2-(bromomethyl)-4-methyl-1-propan-2-ylcyclohexane
CID 66471064
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid
CID 57350907
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate
CID 87523406

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid?
The IUPAC name of 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid (CID 118049966) is 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid is CC1CCC(C(C)C)C(CCNC(=O)C(=O)O)C1.
What is the InChIKey of 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid?
The InChIKey is KKTCQKQDEIJKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-9(2)12-5-4-10(3)8-11(12)6-7-15-13(16)14(17)18/h9-12H,4-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid?
2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid has a molecular weight of 255.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid is sourced from PubChem (CID 118049966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).