(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid

C18H25N3O5S — CID 119364286

IUPAC(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCCN(C)C1=NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C18H25N3O5S/c1-12(2)11-14(18(23)24)19-16(22)9-6-10-21(3)17-13-7-4-5-8-15(13)27(25,26)20-17/h4-5,7-8,12,14H,6,9-11H2,1-3H3,(H,19,22)(H,23,24)/t14-/m1/s1
InChIKeyWAAVQQDZEQZTAV-CQSZACIVSA-N
MW395.48 g/mol
LogP1.46
Rot. Bonds8

About (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid

(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid (PubChem CID 119364286) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid
PubChem CID119364286
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCCN(C)C1=NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C18H25N3O5S/c1-12(2)11-14(18(23)24)19-16(22)9-6-10-21(3)17-13-7-4-5-8-15(13)27(25,26)20-17/h4-5,7-8,12,14H,6,9-11H2,1-3H3,(H,19,22)(H,23,24)/t14-/m1/s1
InChIKeyWAAVQQDZEQZTAV-CQSZACIVSA-N
XLogP1.46
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 119545340
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
CID 136949455
(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid
CID 119360898
(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
CID 78975535
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2R)-4-methyl-2-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119363955
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid (CID 119364286) is (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)CCCN(C)C1=NS(=O)(=O)c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid?
The InChIKey is WAAVQQDZEQZTAV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-12(2)11-14(18(23)24)19-16(22)9-6-10-21(3)17-13-7-4-5-8-15(13)27(25,26)20-17/h4-5,7-8,12,14H,6,9-11H2,1-3H3,(H,19,22)(H,23,24)/t14-/m1/s1.
What are the key properties of (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid?
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid has a molecular weight of 395.48 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119364286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).