4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid

C17H23N3O5S — CID 137010233

IUPAC4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid
SMILESCC(CC(=O)NC(C)(C)CCC(=O)O)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H23N3O5S/c1-11(10-14(21)19-17(2,3)9-8-15(22)23)18-16-12-6-4-5-7-13(12)26(24,25)20-16/h4-7,11H,8-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyDMUDVEUMBWNAFH-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.26
Rot. Bonds7

About 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid

4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid (PubChem CID 137010233) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid
PubChem CID137010233
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid
SMILESCC(CC(=O)NC(C)(C)CCC(=O)O)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H23N3O5S/c1-11(10-14(21)19-17(2,3)9-8-15(22)23)18-16-12-6-4-5-7-13(12)26(24,25)20-16/h4-7,11H,8-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyDMUDVEUMBWNAFH-UHFFFAOYSA-N
XLogP1.26
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702608
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
4-(3,3-diphenylpropanoylamino)-4-methylpentanoic acid
CID 119204427
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756801
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one
CID 137098173
(2-amino-2-oxoethyl) (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135597948
4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid
CID 120519395
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid
CID 136990438
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride
CID 137047169
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid (CID 137010233) is 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid is CC(CC(=O)NC(C)(C)CCC(=O)O)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid?
The InChIKey is DMUDVEUMBWNAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-11(10-14(21)19-17(2,3)9-8-15(22)23)18-16-12-6-4-5-7-13(12)26(24,25)20-16/h4-7,11H,8-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid?
4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid has a molecular weight of 381.45 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 137010233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).