1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid

C11H20N2O3 — CID 114988533

IUPAC1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid
SMILESCC(=O)NCCNC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H20N2O3/c1-9(14)12-7-8-13-11(10(15)16)5-3-2-4-6-11/h13H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyROKBJLMKQMQQPE-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.50
Rot. Bonds5

About 1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid

1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid (PubChem CID 114988533) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid
PubChem CID114988533
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid
SMILESCC(=O)NCCNC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H20N2O3/c1-9(14)12-7-8-13-11(10(15)16)5-3-2-4-6-11/h13H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyROKBJLMKQMQQPE-UHFFFAOYSA-N
XLogP0.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Valyllysine
CID 168058
Lysyl-Leucine
CID 7016103
(2S)-6-amino-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoic acid
CID 444447
Lys-Ile
CID 7010499
2-(Cyclohexylformamido)-3-methylbutanoic acid
CID 2958090
N-((6S)-6-Carboxy-6-(glycylamino)hexanoyl)-D-alanyl-D-alanine
CID 446306
Isoleucyllysine
CID 14299177
Leucyllysine
CID 14299197
Dimethyl Lauroyl Lysine
CID 129627985
1-(Methylamino)cyclohexanecarboxylic acid
CID 228213
Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanine
CID 446307
(2S,5S,8S)-2,5-dimethyl-3,6,15-trioxo-1,4,7-triazacyclopentadecane-8-carboxylic acid
CID 44286189

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid (CID 114988533) is 1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid is CC(=O)NCCNC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is ROKBJLMKQMQQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-9(14)12-7-8-13-11(10(15)16)5-3-2-4-6-11/h13H,2-8H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid?
1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamidoethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114988533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).