2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid

C17H29NO5 — CID 20761292

IUPAC2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)C(C(=O)O)C1CCCCC1
InChIInChI=1S/C17H29NO5/c1-4-17(2,3)16(22)23-11-10-18-14(19)13(15(20)21)12-8-6-5-7-9-12/h12-13H,4-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyRLRCAZDDAAETJO-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.36
Rot. Bonds8

About 2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid

2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid (PubChem CID 20761292) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid
PubChem CID20761292
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)C(C(=O)O)C1CCCCC1
InChIInChI=1S/C17H29NO5/c1-4-17(2,3)16(22)23-11-10-18-14(19)13(15(20)21)12-8-6-5-7-9-12/h12-13H,4-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyRLRCAZDDAAETJO-UHFFFAOYSA-N
XLogP2.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid (CID 20761292) is 2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid is CCC(C)(C)C(=O)OCCNC(=O)C(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid?
The InChIKey is RLRCAZDDAAETJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5/c1-4-17(2,3)16(22)23-11-10-18-14(19)13(15(20)21)12-8-6-5-7-9-12/h12-13H,4-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid?
2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid has a molecular weight of 327.42 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 20761292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).