2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

C22H33N3O7 — CID 67588642

IUPAC2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.NCC(=O)O
InChIInChI=1S/C20H28N2O5.C2H5NO2/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;3-1-2(4)5/h5-9H,4,10-15H2,1-3H3;1,3H2,(H,4,5)
InChIKeyKFVBVEDSBOEVFD-UHFFFAOYSA-N
MW451.52 g/mol
LogP1.03
Rot. Bonds8

About 2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 67588642) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Name2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID67588642
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Name2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.NCC(=O)O
InChIInChI=1S/C20H28N2O5.C2H5NO2/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;3-1-2(4)5/h5-9H,4,10-15H2,1-3H3;1,3H2,(H,4,5)
InChIKeyKFVBVEDSBOEVFD-UHFFFAOYSA-N
XLogP1.03
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of 2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 67588642) is 2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for 2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for 2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is KFVBVEDSBOEVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5.C2H5NO2/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;3-1-2(4)5/h5-9H,4,10-15H2,1-3H3;1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 67588642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).