2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid

C17H19Cl2N3O5S — CID 23573061

IUPAC2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(CC(=O)Nc1nc2cc(Cl)c(Cl)cc2s1)C(=O)O)C(=O)O
InChIInChI=1S/C17H19Cl2N3O5S/c1-7(2)3-11(15(24)25)20-12(16(26)27)6-14(23)22-17-21-10-4-8(18)9(19)5-13(10)28-17/h4-5,7,11-12,20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,21,22,23)
InChIKeyXUMAPQZKLQTYRK-UHFFFAOYSA-N
MW448.33 g/mol
LogP3.47
Rot. Bonds9

About 2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid

2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid (PubChem CID 23573061) has the molecular formula C17H19Cl2N3O5S and a molecular weight of 448.33 g/mol. Its IUPAC name is 2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
PubChem CID23573061
Molecular FormulaC17H19Cl2N3O5S
Molecular Weight448.33 g/mol
Exact Mass447.04
IUPAC Name2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(CC(=O)Nc1nc2cc(Cl)c(Cl)cc2s1)C(=O)O)C(=O)O
InChIInChI=1S/C17H19Cl2N3O5S/c1-7(2)3-11(15(24)25)20-12(16(26)27)6-14(23)22-17-21-10-4-8(18)9(19)5-13(10)28-17/h4-5,7,11-12,20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,21,22,23)
InChIKeyXUMAPQZKLQTYRK-UHFFFAOYSA-N
XLogP3.47
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 23573069
(2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 58632921
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 953037
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-hydrazinylacetamide
CID 15403567
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
3-amino-N-(5,6-difluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119758517
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2-dimethyl-3,3-diphenylpropanamide
CID 59232733
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 91742187
methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate
CID 23573216
2-(propan-2-ylamino)-N-[2-[[2-(propan-2-ylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
CID 15179976
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid (CID 23573061) is 2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(CC(=O)Nc1nc2cc(Cl)c(Cl)cc2s1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid?
The InChIKey is XUMAPQZKLQTYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O5S/c1-7(2)3-11(15(24)25)20-12(16(26)27)6-14(23)22-17-21-10-4-8(18)9(19)5-13(10)28-17/h4-5,7,11-12,20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,21,22,23).
What are the key properties of 2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid?
2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid has a molecular weight of 448.33 g/mol, XLogP of 3.47, 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-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23573061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).