propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate

C28H34N2O6 — CID 164907286

IUPACpropyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate
SMILESC=CCOC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCC
InChIInChI=1S/C28H34N2O6/c1-3-17-34-26(31)25(15-9-10-16-29-27(32)35-18-4-2)30-28(33)36-19-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h4-8,11-14,24-25H,2-3,9-10,15-19H2,1H3,(H,29,32)(H,30,33)/t25-/m0/s1
InChIKeyMVKTYGOXQQXTOX-VWLOTQADSA-N
MW494.59 g/mol
LogP4.93
Rot. Bonds13

About propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate

propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate (PubChem CID 164907286) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namepropyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate
PubChem CID164907286
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Namepropyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate
SMILESC=CCOC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCC
InChIInChI=1S/C28H34N2O6/c1-3-17-34-26(31)25(15-9-10-16-29-27(32)35-18-4-2)30-28(33)36-19-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h4-8,11-14,24-25H,2-3,9-10,15-19H2,1H3,(H,29,32)(H,30,33)/t25-/m0/s1
InChIKeyMVKTYGOXQQXTOX-VWLOTQADSA-N
XLogP4.93
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
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
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 172908447
1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 166076206
prop-2-enyl (2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 25034093
prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate
CID 25034094
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;prop-2-enyl carbamate
CID 131676597
(4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 153400898
[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 165402743
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate?
The IUPAC name of propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate (CID 164907286) is propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate.
What is the SMILES notation for propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate?
The canonical SMILES for propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate is C=CCOC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCC.
What is the InChIKey of propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate?
The InChIKey is MVKTYGOXQQXTOX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-3-17-34-26(31)25(15-9-10-16-29-27(32)35-18-4-2)30-28(33)36-19-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h4-8,11-14,24-25H,2-3,9-10,15-19H2,1H3,(H,29,32)(H,30,33)/t25-/m0/s1.
What are the key properties of propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate?
propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate has a molecular weight of 494.59 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate is sourced from PubChem (CID 164907286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).