2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid

C17H29NO6 — CID 68800596

IUPAC2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid
SMILESCC(C)C(=O)OC(C)(C)OC(=O)C(N)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C17H29NO6/c1-11(2)14(21)23-16(3,4)24-15(22)13(18)17(10-12(19)20)8-6-5-7-9-17/h11,13H,5-10,18H2,1-4H3,(H,19,20)
InChIKeyPBCALDCTPMGDKG-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.22
Rot. Bonds7

About 2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 68800596) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID68800596
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid
SMILESCC(C)C(=O)OC(C)(C)OC(=O)C(N)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C17H29NO6/c1-11(2)14(21)23-16(3,4)24-15(22)13(18)17(10-12(19)20)8-6-5-7-9-17/h11,13H,5-10,18H2,1-4H3,(H,19,20)
InChIKeyPBCALDCTPMGDKG-UHFFFAOYSA-N
XLogP2.22
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.22
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 2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid (CID 68800596) is 2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid is CC(C)C(=O)OC(C)(C)OC(=O)C(N)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is PBCALDCTPMGDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6/c1-11(2)14(21)23-16(3,4)24-15(22)13(18)17(10-12(19)20)8-6-5-7-9-17/h11,13H,5-10,18H2,1-4H3,(H,19,20).
What are the key properties of 2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 343.42 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 68800596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).