[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate

C19H27N3O5 — CID 170211579

IUPAC[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate
SMILESCC(C)CC(=O)NCC(=O)Nc1ccc(COC(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H27N3O5/c1-14(2)11-17(23)20-12-18(24)21-16-5-3-15(4-6-16)13-27-19(25)22-7-9-26-10-8-22/h3-6,14H,7-13H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyRVFQJCUWSJPSNR-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.76
Rot. Bonds7

About [4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate

[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate (PubChem CID 170211579) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is [4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate
PubChem CID170211579
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate
SMILESCC(C)CC(=O)NCC(=O)Nc1ccc(COC(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H27N3O5/c1-14(2)11-17(23)20-12-18(24)21-16-5-3-15(4-6-16)13-27-19(25)22-7-9-26-10-8-22/h3-6,14H,7-13H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyRVFQJCUWSJPSNR-UHFFFAOYSA-N
XLogP1.76
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate?
The IUPAC name of [4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate (CID 170211579) is [4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate.
What is the SMILES notation for [4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate?
The canonical SMILES for [4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate is CC(C)CC(=O)NCC(=O)Nc1ccc(COC(=O)N2CCOCC2)cc1.
What is the InChIKey of [4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate?
The InChIKey is RVFQJCUWSJPSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-14(2)11-17(23)20-12-18(24)21-16-5-3-15(4-6-16)13-27-19(25)22-7-9-26-10-8-22/h3-6,14H,7-13H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of [4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate?
[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 170211579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).