4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate

C24H33NO5 — CID 67310391

IUPAC4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate
SMILESC=CCCC(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H33NO5/c1-6-8-15-21(26)25-20(18-13-10-9-11-14-18)17-29-23(28)19(12-7-2)16-22(27)30-24(3,4)5/h6-7,9-11,13-14,19-20H,1-2,8,12,15-17H2,3-5H3,(H,25,26)/t19-,20-/m0/s1
InChIKeyHWDCKIYJKURLBK-PMACEKPBSA-N
MW415.53 g/mol
LogP4.28
Rot. Bonds12

About 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate

4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate (PubChem CID 67310391) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate
PubChem CID67310391
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate
SMILESC=CCCC(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H33NO5/c1-6-8-15-21(26)25-20(18-13-10-9-11-14-18)17-29-23(28)19(12-7-2)16-22(27)30-24(3,4)5/h6-7,9-11,13-14,19-20H,1-2,8,12,15-17H2,3-5H3,(H,25,26)/t19-,20-/m0/s1
InChIKeyHWDCKIYJKURLBK-PMACEKPBSA-N
XLogP4.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate
CID 118867349
1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate
CID 118867185
[2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
CID 118867030
4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate
CID 118867325
[(2R)-pent-4-en-2-yl] 3-(pent-4-enoylamino)-3-phenylpropanoate
CID 118866987
[2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
CID 118867115
N-[(1R)-2-hydroxy-1-phenylethyl]pent-4-enamide
CID 67310926
[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate
CID 135739040
3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid
CID 75513310
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylhex-5-enoate
CID 6605688
[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate
CID 3700996
[(2R)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate
CID 122406209

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate (CID 67310391) is 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate is C=CCCC(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate?
The InChIKey is HWDCKIYJKURLBK-PMACEKPBSA-N. The full InChI is InChI=1S/C24H33NO5/c1-6-8-15-21(26)25-20(18-13-10-9-11-14-18)17-29-23(28)19(12-7-2)16-22(27)30-24(3,4)5/h6-7,9-11,13-14,19-20H,1-2,8,12,15-17H2,3-5H3,(H,25,26)/t19-,20-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate?
4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate has a molecular weight of 415.53 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate is sourced from PubChem (CID 67310391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).