(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid

C23H27NO5S — CID 118145911

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid
SMILESO=C(N[C@@H](CSCCCCCO)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H27NO5S/c25-12-6-1-7-13-30-15-21(22(26)27)24-23(28)29-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20-21,25H,1,6-7,12-15H2,(H,24,28)(H,26,27)/t21-/m0/s1
InChIKeyWIJFBDSQVFHTAX-NRFANRHFSA-N
MW429.54 g/mol
LogP3.87
Rot. Bonds11

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid (PubChem CID 118145911) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid
PubChem CID118145911
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid
SMILESO=C(N[C@@H](CSCCCCCO)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H27NO5S/c25-12-6-1-7-13-30-15-21(22(26)27)24-23(28)29-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20-21,25H,1,6-7,12-15H2,(H,24,28)(H,26,27)/t21-/m0/s1
InChIKeyWIJFBDSQVFHTAX-NRFANRHFSA-N
XLogP3.87
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid
CID 56845307
3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155271432
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-octadecanoyloxyethylsulfanyl)propanoic acid
CID 155271428
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
CID 103878789
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 103666746
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
CID 118981726
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid (CID 118145911) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid is O=C(N[C@@H](CSCCCCCO)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid?
The InChIKey is WIJFBDSQVFHTAX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27NO5S/c25-12-6-1-7-13-30-15-21(22(26)27)24-23(28)29-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20-21,25H,1,6-7,12-15H2,(H,24,28)(H,26,27)/t21-/m0/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid has a molecular weight of 429.54 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid is sourced from PubChem (CID 118145911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).