1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate

C13H21NO5 — CID 126492299

IUPAC1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCCC(=O)N[C@@H](C)COC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C13H21NO5/c1-5-11(15)14-10(4)8-18-12(16)6-7-13(17)19-9(2)3/h6-7,9-10H,5,8H2,1-4H3,(H,14,15)/b7-6+/t10-/m0/s1
InChIKeyKBEBJYPMZSFJRK-FGEFZZPRSA-N
MW271.31 g/mol
LogP0.95
Rot. Bonds7

About 1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate

1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 126492299) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID126492299
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCCC(=O)N[C@@H](C)COC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C13H21NO5/c1-5-11(15)14-10(4)8-18-12(16)6-7-13(17)19-9(2)3/h6-7,9-10H,5,8H2,1-4H3,(H,14,15)/b7-6+/t10-/m0/s1
InChIKeyKBEBJYPMZSFJRK-FGEFZZPRSA-N
XLogP0.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492397
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492353
1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate
CID 126492306
1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491717
4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate
CID 126492262
1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91721922

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate (CID 126492299) is 1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate is CCC(=O)N[C@@H](C)COC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of 1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is KBEBJYPMZSFJRK-FGEFZZPRSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-11(15)14-10(4)8-18-12(16)6-7-13(17)19-9(2)3/h6-7,9-10H,5,8H2,1-4H3,(H,14,15)/b7-6+/t10-/m0/s1.
What are the key properties of 1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 271.31 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 126492299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).