1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate

C22H29NO6 — CID 59932699

IUPAC1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
SMILESC=CCOC(=O)C(NC(=O)OC(C)(C)C)[C@H](CC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO6/c1-6-11-17(19(24)28-15-16-12-9-8-10-13-16)18(20(25)27-14-7-2)23-21(26)29-22(3,4)5/h6-10,12-13,17-18H,1-2,11,14-15H2,3-5H3,(H,23,26)/t17-,18?/m0/s1
InChIKeyQGDONZOHDBFHDO-ZENAZSQFSA-N
MW403.48 g/mol
LogP3.54
Rot. Bonds10

About 1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate

1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate (PubChem CID 59932699) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
PubChem CID59932699
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
SMILESC=CCOC(=O)C(NC(=O)OC(C)(C)C)[C@H](CC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO6/c1-6-11-17(19(24)28-15-16-12-9-8-10-13-16)18(20(25)27-14-7-2)23-21(26)29-22(3,4)5/h6-10,12-13,17-18H,1-2,11,14-15H2,3-5H3,(H,23,26)/t17-,18?/m0/s1
InChIKeyQGDONZOHDBFHDO-ZENAZSQFSA-N
XLogP3.54
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 57081641
dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate
CID 88562474
benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate
CID 46216918
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
benzyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 174779917
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
(4-ethenylphenyl)methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102262416
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate?
The IUPAC name of 1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate (CID 59932699) is 1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate?
The canonical SMILES for 1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate is C=CCOC(=O)C(NC(=O)OC(C)(C)C)[C@H](CC=C)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate?
The InChIKey is QGDONZOHDBFHDO-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H29NO6/c1-6-11-17(19(24)28-15-16-12-9-8-10-13-16)18(20(25)27-14-7-2)23-21(26)29-22(3,4)5/h6-10,12-13,17-18H,1-2,11,14-15H2,3-5H3,(H,23,26)/t17-,18?/m0/s1.
What are the key properties of 1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate?
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate has a molecular weight of 403.48 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate is sourced from PubChem (CID 59932699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).