2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid

C21H23NO4S — CID 57363978

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23NO4S/c1-22(19(20(23)24)11-12-27-2)21(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-13H2,1-2H3,(H,23,24)
InChIKeySPYUJXKMEJUAOI-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.07
Rot. Bonds7

About 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 57363978) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID57363978
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23NO4S/c1-22(19(20(23)24)11-12-27-2)21(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-13H2,1-2H3,(H,23,24)
InChIKeySPYUJXKMEJUAOI-UHFFFAOYSA-N
XLogP4.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
(2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid
CID 172994734
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 22726431
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-ylbutanoic acid
CID 146471451
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid
CID 169025356
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid
CID 175805996

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid (CID 57363978) is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SPYUJXKMEJUAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-22(19(20(23)24)11-12-27-2)21(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 385.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 57363978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).