2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid

C17H20FN3O5S — CID 23573069

IUPAC2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(CC(=O)Nc1nc2ccc(F)cc2s1)C(=O)O)C(=O)O
InChIInChI=1S/C17H20FN3O5S/c1-8(2)5-11(15(23)24)19-12(16(25)26)7-14(22)21-17-20-10-4-3-9(18)6-13(10)27-17/h3-4,6,8,11-12,19H,5,7H2,1-2H3,(H,23,24)(H,25,26)(H,20,21,22)
InChIKeyCQVLELVMVAJBGT-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.31
Rot. Bonds9

About 2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid

2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid (PubChem CID 23573069) has the molecular formula C17H20FN3O5S and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
PubChem CID23573069
Molecular FormulaC17H20FN3O5S
Molecular Weight397.43 g/mol
Exact Mass397.11
IUPAC Name2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(CC(=O)Nc1nc2ccc(F)cc2s1)C(=O)O)C(=O)O
InChIInChI=1S/C17H20FN3O5S/c1-8(2)5-11(15(23)24)19-12(16(25)26)7-14(22)21-17-20-10-4-3-9(18)6-13(10)27-17/h3-4,6,8,11-12,19H,5,7H2,1-2H3,(H,23,24)(H,25,26)(H,20,21,22)
InChIKeyCQVLELVMVAJBGT-UHFFFAOYSA-N
XLogP2.31
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 58632921
2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 23573061
methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate
CID 23573216
2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid
CID 155162863
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 108806521
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 953564
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 78826947
3,3-diphenyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 43989546
2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 963436
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid (CID 23573069) is 2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(CC(=O)Nc1nc2ccc(F)cc2s1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid?
The InChIKey is CQVLELVMVAJBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5S/c1-8(2)5-11(15(23)24)19-12(16(25)26)7-14(22)21-17-20-10-4-3-9(18)6-13(10)27-17/h3-4,6,8,11-12,19H,5,7H2,1-2H3,(H,23,24)(H,25,26)(H,20,21,22).
What are the key properties of 2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid?
2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid has a molecular weight of 397.43 g/mol, XLogP of 2.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23573069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).