3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid

C13H15FN2O3S — CID 64897046

IUPAC3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C13H15FN2O3S/c14-7-1-2-11-8(5-7)10(3-4-20-11)16-13(19)9(15)6-12(17)18/h1-2,5,9-10H,3-4,6,15H2,(H,16,19)(H,17,18)
InChIKeyFGXHGBSZAVWHDG-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.28
Rot. Bonds4

About 3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid

3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid (PubChem CID 64897046) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid
PubChem CID64897046
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C13H15FN2O3S/c14-7-1-2-11-8(5-7)10(3-4-20-11)16-13(19)9(15)6-12(17)18/h1-2,5,9-10H,3-4,6,15H2,(H,16,19)(H,17,18)
InChIKeyFGXHGBSZAVWHDG-UHFFFAOYSA-N
XLogP1.28
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide
CID 81082533
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 60837944
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride
CID 119274645
(2R)-2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 103928686
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride
CID 119695826
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
CID 113225578
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
1-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)cyclobutane-1-carboxamide
CID 81179375
2-(1-aminocyclobutyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 79852067
4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide
CID 55935959
2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 103732268

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid (CID 64897046) is 3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid?
The InChIKey is FGXHGBSZAVWHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c14-7-1-2-11-8(5-7)10(3-4-20-11)16-13(19)9(15)6-12(17)18/h1-2,5,9-10H,3-4,6,15H2,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid?
3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64897046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).