(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid

C23H23NO4 — CID 25146167

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
SMILESC#CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H23NO4/c1-2-3-4-5-14-21(22(25)26)24-23(27)28-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h1,6-13,20-21H,3-5,14-15H2,(H,24,27)(H,25,26)/t21-/m0/s1
InChIKeyJGAAQTGBSLHOGR-NRFANRHFSA-N
MW377.44 g/mol
LogP4.17
Rot. Bonds8

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid (PubChem CID 25146167) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
PubChem CID25146167
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
SMILESC#CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H23NO4/c1-2-3-4-5-14-21(22(25)26)24-23(27)28-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h1,6-13,20-21H,3-5,14-15H2,(H,24,27)(H,25,26)/t21-/m0/s1
InChIKeyJGAAQTGBSLHOGR-NRFANRHFSA-N
XLogP4.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 164707155
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methylnon-7-enoic acid
CID 171060637
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid (CID 25146167) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid is C#CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid?
The InChIKey is JGAAQTGBSLHOGR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23NO4/c1-2-3-4-5-14-21(22(25)26)24-23(27)28-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h1,6-13,20-21H,3-5,14-15H2,(H,24,27)(H,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid has a molecular weight of 377.44 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid is sourced from PubChem (CID 25146167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).