(2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid

C26H33NO4S2 — CID 54566999

IUPAC(2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
SMILESCC(C)(C)SSCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H33NO4S2/c1-26(2,3)33-32-16-10-4-5-15-23(24(28)29)27-25(30)31-17-22-20-13-8-6-11-18(20)19-12-7-9-14-21(19)22/h6-9,11-14,22-23H,4-5,10,15-17H2,1-3H3,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKeyZUNWTAQNOLQNNW-QHCPKHFHSA-N
MW487.69 g/mol
LogP6.72
Rot. Bonds11

About (2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid

(2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid (PubChem CID 54566999) has the molecular formula C26H33NO4S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is (2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name(2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
PubChem CID54566999
Molecular FormulaC26H33NO4S2
Molecular Weight487.69 g/mol
Exact Mass487.19
IUPAC Name(2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
SMILESCC(C)(C)SSCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H33NO4S2/c1-26(2,3)33-32-16-10-4-5-15-23(24(28)29)27-25(30)31-17-22-20-13-8-6-11-18(20)19-12-7-9-14-21(19)22/h6-9,11-14,22-23H,4-5,10,15-17H2,1-3H3,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKeyZUNWTAQNOLQNNW-QHCPKHFHSA-N
XLogP6.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylsulfanylbutanoic acid
CID 103667494
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(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
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586

Frequently Asked Questions

What is the IUPAC name of (2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid?
The IUPAC name of (2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid (CID 54566999) is (2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid.
What is the SMILES notation for (2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid?
The canonical SMILES for (2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid is CC(C)(C)SSCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid?
The InChIKey is ZUNWTAQNOLQNNW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33NO4S2/c1-26(2,3)33-32-16-10-4-5-15-23(24(28)29)27-25(30)31-17-22-20-13-8-6-11-18(20)19-12-7-9-14-21(19)22/h6-9,11-14,22-23H,4-5,10,15-17H2,1-3H3,(H,27,30)(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid?
(2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid has a molecular weight of 487.69 g/mol, XLogP of 6.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 54566999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).