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

C14H25NO4 — CID 152767217

IUPAC3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)NCCC(=O)O)C1
InChIInChI=1S/C14H25NO4/c1-9(2)11-5-4-10(3)8-12(11)19-14(18)15-7-6-13(16)17/h9-12H,4-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyCDPKAQDTIGYJOH-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds5

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

3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid (PubChem CID 152767217) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid
PubChem CID152767217
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)NCCC(=O)O)C1
InChIInChI=1S/C14H25NO4/c1-9(2)11-5-4-10(3)8-12(11)19-14(18)15-7-6-13(16)17/h9-12H,4-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyCDPKAQDTIGYJOH-UHFFFAOYSA-N
XLogP2.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-hydroxyethyl)carbamate
CID 46893858
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-butylcarbamate
CID 58534266
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate
CID 58715353
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
CID 91726626
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate
CID 58534203
6-[(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 91037889
bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid
CID 175337786
6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 59998551
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid (CID 152767217) is 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid is CC1CCC(C(C)C)C(OC(=O)NCCC(=O)O)C1.
What is the InChIKey of 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid?
The InChIKey is CDPKAQDTIGYJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-9(2)11-5-4-10(3)8-12(11)19-14(18)15-7-6-13(16)17/h9-12H,4-8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid?
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 152767217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).