3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid

C16H29NO4 — CID 119362785

IUPAC3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid
SMILESCC1CCC(C(C)C)C(OCC(=O)N(C)CCC(=O)O)C1
InChIInChI=1S/C16H29NO4/c1-11(2)13-6-5-12(3)9-14(13)21-10-15(18)17(4)8-7-16(19)20/h11-14H,5-10H2,1-4H3,(H,19,20)
InChIKeyXUPQYSRPJQELGU-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.40
Rot. Bonds7

About 3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid

3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid (PubChem CID 119362785) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid
PubChem CID119362785
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid
SMILESCC1CCC(C(C)C)C(OCC(=O)N(C)CCC(=O)O)C1
InChIInChI=1S/C16H29NO4/c1-11(2)13-6-5-12(3)9-14(13)21-10-15(18)17(4)8-7-16(19)20/h11-14H,5-10H2,1-4H3,(H,19,20)
InChIKeyXUPQYSRPJQELGU-UHFFFAOYSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide
CID 19762372
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 7164421
N-(3-aminopropyl)-N-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanamide
CID 43254214
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
3-methyl-1-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one
CID 130410144
(2S)-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid
CID 119943112
N-[2-[bis(2-methylpropyl)amino]ethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 59992252
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid
CID 152767217
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid
CID 175337786

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid (CID 119362785) is 3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid is CC1CCC(C(C)C)C(OCC(=O)N(C)CCC(=O)O)C1.
What is the InChIKey of 3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid?
The InChIKey is XUPQYSRPJQELGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-11(2)13-6-5-12(3)9-14(13)21-10-15(18)17(4)8-7-16(19)20/h11-14H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid?
3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid has a molecular weight of 299.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 119362785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).