4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C15H28N2O4 — CID 106498585

IUPAC4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCN(CC(=O)NC(C)C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H28N2O4/c1-4-17(9-13(18)16-11(2)3)10-15(21)7-5-12(6-8-15)14(19)20/h11-12,21H,4-10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyOILGQTCHKWWRNB-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.84
Rot. Bonds7

About 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106498585) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106498585
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCN(CC(=O)NC(C)C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H28N2O4/c1-4-17(9-13(18)16-11(2)3)10-15(21)7-5-12(6-8-15)14(19)20/h11-12,21H,4-10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyOILGQTCHKWWRNB-UHFFFAOYSA-N
XLogP0.84
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106498585) is 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is CCN(CC(=O)NC(C)C)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is OILGQTCHKWWRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-4-17(9-13(18)16-11(2)3)10-15(21)7-5-12(6-8-15)14(19)20/h11-12,21H,4-10H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).