2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

C15H27N3O5 — CID 129324625

IUPAC2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESC[C@@H]1CN(C(=O)CN2C[C@@H](O)[C@@H](N(C)CC(=O)O)C2)C[C@@H](C)O1
InChIInChI=1S/C15H27N3O5/c1-10-4-18(5-11(2)23-10)14(20)8-17-6-12(13(19)7-17)16(3)9-15(21)22/h10-13,19H,4-9H2,1-3H3,(H,21,22)/t10-,11-,12+,13-/m1/s1
InChIKeyPNTMGOBUHSEAEH-FVCCEPFGSA-N
MW329.40 g/mol
LogP-1.32
Rot. Bonds5

About 2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 129324625) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID129324625
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Name2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESC[C@@H]1CN(C(=O)CN2C[C@@H](O)[C@@H](N(C)CC(=O)O)C2)C[C@@H](C)O1
InChIInChI=1S/C15H27N3O5/c1-10-4-18(5-11(2)23-10)14(20)8-17-6-12(13(19)7-17)16(3)9-15(21)22/h10-13,19H,4-9H2,1-3H3,(H,21,22)/t10-,11-,12+,13-/m1/s1
InChIKeyPNTMGOBUHSEAEH-FVCCEPFGSA-N
XLogP-1.32
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (CID 129324625) is 2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is C[C@@H]1CN(C(=O)CN2C[C@@H](O)[C@@H](N(C)CC(=O)O)C2)C[C@@H](C)O1.
What is the InChIKey of 2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is PNTMGOBUHSEAEH-FVCCEPFGSA-N. The full InChI is InChI=1S/C15H27N3O5/c1-10-4-18(5-11(2)23-10)14(20)8-17-6-12(13(19)7-17)16(3)9-15(21)22/h10-13,19H,4-9H2,1-3H3,(H,21,22)/t10-,11-,12+,13-/m1/s1.
What are the key properties of 2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 329.40 g/mol, XLogP of -1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 129324625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).