9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate

C25H28N2O5 — CID 175773351

IUPAC9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate
SMILESC=CCOC(=O)NCCCC[C@H](N)C(=O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28N2O5/c1-2-15-31-25(30)27-14-8-7-13-22(26)23(28)24(29)32-16-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h2-6,9-12,21-22H,1,7-8,13-16,26H2,(H,27,30)/t22-/m0/s1
InChIKeyUTPOEELCSASJCT-QFIPXVFZSA-N
MW436.51 g/mol
LogP3.32
Rot. Bonds11

About 9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate

9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate (PubChem CID 175773351) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate
PubChem CID175773351
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate
SMILESC=CCOC(=O)NCCCC[C@H](N)C(=O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28N2O5/c1-2-15-31-25(30)27-14-8-7-13-22(26)23(28)24(29)32-16-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h2-6,9-12,21-22H,1,7-8,13-16,26H2,(H,27,30)/t22-/m0/s1
InChIKeyUTPOEELCSASJCT-QFIPXVFZSA-N
XLogP3.32
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 25034093
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
CID 74765035
propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate
CID 164907286
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
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
9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide
CID 135207393
cyclohexyl (2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 151918287
prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 172908447
9H-fluoren-9-ylmethyl N-(5,6-dihydroxyhexyl)carbamate
CID 22492775
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
prop-2-enyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetate
CID 23551074

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate (CID 175773351) is 9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate is C=CCOC(=O)NCCCC[C@H](N)C(=O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate?
The InChIKey is UTPOEELCSASJCT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-2-15-31-25(30)27-14-8-7-13-22(26)23(28)24(29)32-16-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h2-6,9-12,21-22H,1,7-8,13-16,26H2,(H,27,30)/t22-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate?
9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate has a molecular weight of 436.51 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate is sourced from PubChem (CID 175773351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).