(2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one

C18H26N2O6 — CID 70051407

IUPAC(2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one
SMILESCN1C(=O)OC[C@H]1Cc1ccccc1.NCCC[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H13NO2.C7H13NO4/c1-12-10(8-14-11(12)13)7-9-5-3-2-4-6-9;8-3-1-2-5(7(11)12)4-6(9)10/h2-6,10H,7-8H2,1H3;5H,1-4,8H2,(H,9,10)(H,11,12)/t10-;5-/m11/s1
InChIKeyIGUPJPWRIGTMEM-NNTZCUBJSA-N
MW366.41 g/mol
LogP1.58
Rot. Bonds8

About (2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one

(2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one (PubChem CID 70051407) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is (2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one
PubChem CID70051407
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one
SMILESCN1C(=O)OC[C@H]1Cc1ccccc1.NCCC[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H13NO2.C7H13NO4/c1-12-10(8-14-11(12)13)7-9-5-3-2-4-6-9;8-3-1-2-5(7(11)12)4-6(9)10/h2-6,10H,7-8H2,1H3;5H,1-4,8H2,(H,9,10)(H,11,12)/t10-;5-/m11/s1
InChIKeyIGUPJPWRIGTMEM-NNTZCUBJSA-N
XLogP1.58
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one (CID 70051407) is (2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one is CN1C(=O)OC[C@H]1Cc1ccccc1.NCCC[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one?
The InChIKey is IGUPJPWRIGTMEM-NNTZCUBJSA-N. The full InChI is InChI=1S/C11H13NO2.C7H13NO4/c1-12-10(8-14-11(12)13)7-9-5-3-2-4-6-9;8-3-1-2-5(7(11)12)4-6(9)10/h2-6,10H,7-8H2,1H3;5H,1-4,8H2,(H,9,10)(H,11,12)/t10-;5-/m11/s1.
What are the key properties of (2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one?
(2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one has a molecular weight of 366.41 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-aminopropyl)butanedioic acid;(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 70051407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).