1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid

C18H31NO6 — CID 69152019

IUPAC1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCCC(OC(=O)CC(C)C)OC(=O)C(N)C1(C(=O)O)CCCCC1
InChIInChI=1S/C18H31NO6/c1-4-8-14(24-13(20)11-12(2)3)25-16(21)15(19)18(17(22)23)9-6-5-7-10-18/h12,14-15H,4-11,19H2,1-3H3,(H,22,23)
InChIKeyPFLVSDCVUXHVBC-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.61
Rot. Bonds9

About 1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 69152019) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID69152019
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCCC(OC(=O)CC(C)C)OC(=O)C(N)C1(C(=O)O)CCCCC1
InChIInChI=1S/C18H31NO6/c1-4-8-14(24-13(20)11-12(2)3)25-16(21)15(19)18(17(22)23)9-6-5-7-10-18/h12,14-15H,4-11,19H2,1-3H3,(H,22,23)
InChIKeyPFLVSDCVUXHVBC-UHFFFAOYSA-N
XLogP2.61
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 69152019) is 1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid is CCCC(OC(=O)CC(C)C)OC(=O)C(N)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is PFLVSDCVUXHVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6/c1-4-8-14(24-13(20)11-12(2)3)25-16(21)15(19)18(17(22)23)9-6-5-7-10-18/h12,14-15H,4-11,19H2,1-3H3,(H,22,23).
What are the key properties of 1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 357.45 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69152019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).