2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid

C20H22N2O4S — CID 175280707

IUPAC2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(N)C(=O)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C20H22N2O4S/c1-27-10-9-18(19(23)24)22(21)20(25)26-12-14-6-4-8-16-15-7-3-2-5-13(15)11-17(14)16/h2-8,18H,9-12,21H2,1H3,(H,23,24)
InChIKeyHNCVXWTYOUXNEV-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.28
Rot. Bonds7

About 2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid

2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 175280707) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID175280707
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(N)C(=O)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C20H22N2O4S/c1-27-10-9-18(19(23)24)22(21)20(25)26-12-14-6-4-8-16-15-7-3-2-5-13(15)11-17(14)16/h2-8,18H,9-12,21H2,1H3,(H,23,24)
InChIKeyHNCVXWTYOUXNEV-UHFFFAOYSA-N
XLogP3.28
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid (CID 175280707) is 2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N(N)C(=O)OCc1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HNCVXWTYOUXNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-27-10-9-18(19(23)24)22(21)20(25)26-12-14-6-4-8-16-15-7-3-2-5-13(15)11-17(14)16/h2-8,18H,9-12,21H2,1H3,(H,23,24).
What are the key properties of 2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 386.47 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 175280707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).