bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate

C26H27NO6 — CID 102479998

IUPACbis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
SMILESC=CCOC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC=C
InChIInChI=1S/C26H27NO6/c1-3-15-31-24(28)14-13-23(25(29)32-16-4-2)27-26(30)33-17-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h3-12,22-23H,1-2,13-17H2,(H,27,30)/t23-/m0/s1
InChIKeyGFNFHJUQNKFHRJ-QHCPKHFHSA-N
MW449.50 g/mol
LogP4.13
Rot. Bonds11

About bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate

bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate (PubChem CID 102479998) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
PubChem CID102479998
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Namebis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
SMILESC=CCOC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC=C
InChIInChI=1S/C26H27NO6/c1-3-15-31-24(28)14-13-23(25(29)32-16-4-2)27-26(30)33-17-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h3-12,22-23H,1-2,13-17H2,(H,27,30)/t23-/m0/s1
InChIKeyGFNFHJUQNKFHRJ-QHCPKHFHSA-N
XLogP4.13
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.13
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

1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 166076206
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
CID 118981726
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
(4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 153400898
prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 167139879
prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate
CID 171841898
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-oxo-2-prop-2-enoxyethyl)piperidin-4-yl]propanoic acid
CID 177277827
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 158278518

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
The IUPAC name of bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate (CID 102479998) is bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate.
What is the SMILES notation for bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
The canonical SMILES for bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate is C=CCOC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
The InChIKey is GFNFHJUQNKFHRJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27NO6/c1-3-15-31-24(28)14-13-23(25(29)32-16-4-2)27-26(30)33-17-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h3-12,22-23H,1-2,13-17H2,(H,27,30)/t23-/m0/s1.
What are the key properties of bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate has a molecular weight of 449.50 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 102479998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).