5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid

C14H25NO4 — CID 97234393

IUPAC5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid
SMILESC[C@@H]1CCC[C@H](OCC(=O)NCCCCC(=O)O)C1
InChIInChI=1S/C14H25NO4/c1-11-5-4-6-12(9-11)19-10-13(16)15-8-3-2-7-14(17)18/h11-12H,2-10H2,1H3,(H,15,16)(H,17,18)/t11-,12+/m1/s1
InChIKeyPEFYDHFFEIEFEI-NEPJUHHUSA-N
MW271.36 g/mol
LogP1.95
Rot. Bonds8

About 5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid

5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid (PubChem CID 97234393) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid
PubChem CID97234393
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid
SMILESC[C@@H]1CCC[C@H](OCC(=O)NCCCCC(=O)O)C1
InChIInChI=1S/C14H25NO4/c1-11-5-4-6-12(9-11)19-10-13(16)15-8-3-2-7-14(17)18/h11-12H,2-10H2,1H3,(H,15,16)(H,17,18)/t11-,12+/m1/s1
InChIKeyPEFYDHFFEIEFEI-NEPJUHHUSA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-2-[(1S,3R)-3-methylcyclohexyl]oxyacetamide
CID 97023264
2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide
CID 124856388
5-[[2-(2-methylcyclohexyl)oxyacetyl]amino]pentanoic acid
CID 119235360
6-[[(1R,3R)-3-methylcyclohexanecarbonyl]amino]hexanoic acid
CID 99849397
6-[(2-ethoxyacetyl)amino]hexanoic acid
CID 28777004
2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 96531899
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[(3-methylcyclohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 129301708
2-(3-methylcyclohexyl)oxy-N-(2-phenoxypropyl)acetamide
CID 86948525
3-[[2-(3-methylcyclohexyl)oxyacetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212443
5-[[2-(3-ethoxycyclobutyl)acetyl]amino]pentanoic acid
CID 103161944
ethane;10-(propanoylamino)decanoic acid;11-(propanoylamino)undecanoic acid
CID 156732103
6-(bicyclo[3.1.0]hexane-6-carbonylamino)hexanoic acid
CID 81455114

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid (CID 97234393) is 5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid is C[C@@H]1CCC[C@H](OCC(=O)NCCCCC(=O)O)C1.
What is the InChIKey of 5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid?
The InChIKey is PEFYDHFFEIEFEI-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H25NO4/c1-11-5-4-6-12(9-11)19-10-13(16)15-8-3-2-7-14(17)18/h11-12H,2-10H2,1H3,(H,15,16)(H,17,18)/t11-,12+/m1/s1.
What are the key properties of 5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid?
5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid is sourced from PubChem (CID 97234393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).