4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate

C24H33NO5 — CID 118867349

IUPAC4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate
SMILESC=CCCC(=O)N[C@@H](COC(=O)C(CC=C)CC(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C24H33NO5/c1-5-7-14-22(26)25-21(19-12-9-8-10-13-19)17-30-24(28)20(11-6-2)15-23(27)29-16-18(3)4/h5-6,8-10,12-13,18,20-21H,1-2,7,11,14-17H2,3-4H3,(H,25,26)/t20?,21-/m0/s1
InChIKeyNXCCLNFJMBVOIL-LBAQZLPGSA-N
MW415.53 g/mol
LogP4.13
Rot. Bonds14

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

4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate (PubChem CID 118867349) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is 4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate.

Molecular Properties

Compound Name4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate
PubChem CID118867349
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate
SMILESC=CCCC(=O)N[C@@H](COC(=O)C(CC=C)CC(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C24H33NO5/c1-5-7-14-22(26)25-21(19-12-9-8-10-13-19)17-30-24(28)20(11-6-2)15-23(27)29-16-18(3)4/h5-6,8-10,12-13,18,20-21H,1-2,7,11,14-17H2,3-4H3,(H,25,26)/t20?,21-/m0/s1
InChIKeyNXCCLNFJMBVOIL-LBAQZLPGSA-N
XLogP4.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate with MolForge

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Related Compounds

1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate
CID 118867185
4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate
CID 67310391
[2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
CID 118867030
[(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
[(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
3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid
CID 75513310
[(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
[(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hex-5-enoate
CID 6607513
[(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
CID 135739296

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate?
The IUPAC name of 4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate (CID 118867349) is 4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate.
What is the SMILES notation for 4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate?
The canonical SMILES for 4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate is C=CCCC(=O)N[C@@H](COC(=O)C(CC=C)CC(=O)OCC(C)C)c1ccccc1.
What is the InChIKey of 4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate?
The InChIKey is NXCCLNFJMBVOIL-LBAQZLPGSA-N. The full InChI is InChI=1S/C24H33NO5/c1-5-7-14-22(26)25-21(19-12-9-8-10-13-19)17-30-24(28)20(11-6-2)15-23(27)29-16-18(3)4/h5-6,8-10,12-13,18,20-21H,1-2,7,11,14-17H2,3-4H3,(H,25,26)/t20?,21-/m0/s1.
What are the key properties of 4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate?
4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate has a molecular weight of 415.53 g/mol, XLogP of 4.13, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate is sourced from PubChem (CID 118867349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).