4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid

C22H25NO5S — CID 4712557

IUPAC4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid
SMILESCSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(O)CC(=O)O
InChIInChI=1S/C22H25NO5S/c1-29-11-10-19(20(24)12-21(25)26)23-22(27)28-13-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-20,24H,10-13H2,1H3,(H,23,27)(H,25,26)
InChIKeyGTGKYYIFCBBTFH-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.48
Rot. Bonds9

About 4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid

4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid (PubChem CID 4712557) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid.

Molecular Properties

Compound Name4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid
PubChem CID4712557
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid
SMILESCSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(O)CC(=O)O
InChIInChI=1S/C22H25NO5S/c1-29-11-10-19(20(24)12-21(25)26)23-22(27)28-13-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-20,24H,10-13H2,1H3,(H,23,27)(H,25,26)
InChIKeyGTGKYYIFCBBTFH-UHFFFAOYSA-N
XLogP3.48
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712559
9H-fluoren-9-ylmethyl N-[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 71311549
5-cyclohexyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712576
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 23249730
(3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid
CID 170895498
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid
CID 165494687
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
(2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 165485681
[(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium
CID 101255443
3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 165457398
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylsulfanylbutanoic acid
CID 103667494

Frequently Asked Questions

What is the IUPAC name of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid?
The IUPAC name of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid (CID 4712557) is 4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid.
What is the SMILES notation for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid?
The canonical SMILES for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid is CSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(O)CC(=O)O.
What is the InChIKey of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid?
The InChIKey is GTGKYYIFCBBTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-29-11-10-19(20(24)12-21(25)26)23-22(27)28-13-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-20,24H,10-13H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid?
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid has a molecular weight of 415.51 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid is sourced from PubChem (CID 4712557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).