tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid

C25H43NO8 — CID 90750555

IUPACtert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
SMILESC=CC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)CO.C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO4.C11H18O4/c1-6-7-11(13(18)15-10(2)9-16)8-12(17)19-14(3,4)5;1-5-6-8(10(13)14)7-9(12)15-11(2,3)4/h6,10-11,16H,1,7-9H2,2-5H3,(H,15,18);5,8H,1,6-7H2,2-4H3,(H,13,14)/t10-,11+;8-/m01/s1
InChIKeyVFSBPNPFNJOMSF-BYJLDCLZSA-N
MW485.62 g/mol
LogP3.40
Rot. Bonds12

About tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid

tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid (PubChem CID 90750555) has the molecular formula C25H43NO8 and a molecular weight of 485.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
PubChem CID90750555
Molecular FormulaC25H43NO8
Molecular Weight485.62 g/mol
Exact Mass485.30
IUPAC Nametert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
SMILESC=CC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)CO.C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO4.C11H18O4/c1-6-7-11(13(18)15-10(2)9-16)8-12(17)19-14(3,4)5;1-5-6-8(10(13)14)7-9(12)15-11(2,3)4/h6,10-11,16H,1,7-9H2,2-5H3,(H,15,18);5,8H,1,6-7H2,2-4H3,(H,13,14)/t10-,11+;8-/m01/s1
InChIKeyVFSBPNPFNJOMSF-BYJLDCLZSA-N
XLogP3.40
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate
CID 142073207
(2R)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N'-[(2R)-1-hydroxypropan-2-yl]-2-prop-2-enylbutanediamide
CID 6605553
3-(2-prop-2-enylpent-4-enoylamino)butanoic acid
CID 119347682
tert-butyl 3-(1-hydroxypropan-2-ylamino)butanoate
CID 110012338
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
(2S)-2-(acetamidomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58301655
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid
CID 134694759
(2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid
CID 122216769
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoic acid
CID 157091063
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid
CID 87606931

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid?
The IUPAC name of tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid (CID 90750555) is tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid.
What is the SMILES notation for tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid?
The canonical SMILES for tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid is C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)CO.C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid?
The InChIKey is VFSBPNPFNJOMSF-BYJLDCLZSA-N. The full InChI is InChI=1S/C14H25NO4.C11H18O4/c1-6-7-11(13(18)15-10(2)9-16)8-12(17)19-14(3,4)5;1-5-6-8(10(13)14)7-9(12)15-11(2,3)4/h6,10-11,16H,1,7-9H2,2-5H3,(H,15,18);5,8H,1,6-7H2,2-4H3,(H,13,14)/t10-,11+;8-/m01/s1.
What are the key properties of tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid?
tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid has a molecular weight of 485.62 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid is sourced from PubChem (CID 90750555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).