2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid

C20H27NO4 — CID 129216394

IUPAC2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC2CC2)c1)C(=O)O
InChIInChI=1S/C20H27NO4/c1-3-20(4-2,19(23)24)21-18(22)15-9-10-16(14-7-8-14)17(11-15)25-12-13-5-6-13/h9-11,13-14H,3-8,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKXBIJBASRKLYTN-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.73
Rot. Bonds9

About 2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid

2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid (PubChem CID 129216394) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid
PubChem CID129216394
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC2CC2)c1)C(=O)O
InChIInChI=1S/C20H27NO4/c1-3-20(4-2,19(23)24)21-18(22)15-9-10-16(14-7-8-14)17(11-15)25-12-13-5-6-13/h9-11,13-14H,3-8,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKXBIJBASRKLYTN-UHFFFAOYSA-N
XLogP3.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid (CID 129216394) is 2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC2CC2)c1)C(=O)O.
What is the InChIKey of 2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid?
The InChIKey is KXBIJBASRKLYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-20(4-2,19(23)24)21-18(22)15-9-10-16(14-7-8-14)17(11-15)25-12-13-5-6-13/h9-11,13-14H,3-8,12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid?
2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid has a molecular weight of 345.44 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-3-(cyclopropylmethoxy)benzoyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 129216394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).