3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid

C21H22N2O5S — CID 22726431

IUPAC3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
SMILESCC(=O)NSCC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22N2O5S/c1-13(24)22-29-12-19(20(25)26)23(2)21(27)28-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyHGTPWTMTIZBBPZ-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.10
Rot. Bonds7

About 3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid

3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid (PubChem CID 22726431) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
PubChem CID22726431
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
SMILESCC(=O)NSCC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22N2O5S/c1-13(24)22-29-12-19(20(25)26)23(2)21(27)28-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyHGTPWTMTIZBBPZ-UHFFFAOYSA-N
XLogP3.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
(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-[3-(dimethylamino)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-oxopropyl]sulfanylacetic acid
CID 156691973
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
(2S)-3-(4-chlorophenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 146562456
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 54171762

Frequently Asked Questions

What is the IUPAC name of 3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
The IUPAC name of 3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid (CID 22726431) is 3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid is CC(=O)NSCC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
The InChIKey is HGTPWTMTIZBBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-13(24)22-29-12-19(20(25)26)23(2)21(27)28-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-12H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid has a molecular weight of 414.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidosulfanyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid is sourced from PubChem (CID 22726431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).