tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate

C13H21NO3 — CID 81004460

IUPACtert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate
SMILESC/C=C/C=CC(=O)N[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-6-7-8-9-11(15)14-10(2)12(16)17-13(3,4)5/h6-10H,1-5H3,(H,14,15)/b7-6+,9-8?/t10-/m1/s1
InChIKeyVSNOSKRCQGGEKD-YAITXBSFSA-N
MW239.31 g/mol
LogP1.97
Rot. Bonds4

About tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate

tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate (PubChem CID 81004460) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate
PubChem CID81004460
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate
SMILESC/C=C/C=CC(=O)N[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-6-7-8-9-11(15)14-10(2)12(16)17-13(3,4)5/h6-10H,1-5H3,(H,14,15)/b7-6+,9-8?/t10-/m1/s1
InChIKeyVSNOSKRCQGGEKD-YAITXBSFSA-N
XLogP1.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamic acid
CID 140986118
tert-butyl (2R)-2-(2,2-dimethylpropanoylamino)propanoate
CID 81004146
tert-butyl 2-(2-methylpropanoylamino)propanoate
CID 76825480
tert-butyl (2S)-2-(2-methylpropanoylamino)propanoate
CID 58591694
tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 80999213
N-(1-amino-2,3-dimethylbutan-2-yl)hexa-2,4-dienamide
CID 115282583
tert-butyl 2-(carbamothioylamino)propanoate
CID 141124888
tert-butyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91979491
tert-butyl (2E,4E)-octa-2,4,6-trienoate
CID 131887303
tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 81003762
N-butan-2-ylhexa-2,4-dienamide
CID 76545623
2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid
CID 103925867

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate (CID 81004460) is tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate is C/C=C/C=CC(=O)N[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate?
The InChIKey is VSNOSKRCQGGEKD-YAITXBSFSA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-7-8-9-11(15)14-10(2)12(16)17-13(3,4)5/h6-10H,1-5H3,(H,14,15)/b7-6+,9-8?/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate?
tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate has a molecular weight of 239.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate is sourced from PubChem (CID 81004460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).