1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate

C15H19N3O3S — CID 7133814

IUPAC1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(N)=O)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C15H19N3O3S/c1-9(2)7-11(18-15(16)20)14(19)21-8-13-17-10-5-3-4-6-12(10)22-13/h3-6,9,11H,7-8H2,1-2H3,(H3,16,18,20)/t11-/m1/s1
InChIKeyQAHWZIBKLXMESX-LLVKDONJSA-N
MW321.40 g/mol
LogP2.42
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate

1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate (PubChem CID 7133814) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
PubChem CID7133814
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(N)=O)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C15H19N3O3S/c1-9(2)7-11(18-15(16)20)14(19)21-8-13-17-10-5-3-4-6-12(10)22-13/h3-6,9,11H,7-8H2,1-2H3,(H3,16,18,20)/t11-/m1/s1
InChIKeyQAHWZIBKLXMESX-LLVKDONJSA-N
XLogP2.42
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408417
1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate
CID 60546140
1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate
CID 46819687
1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 42899546
1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51510328
(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide
CID 51954510
1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2366566
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one
CID 116576947
1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate
CID 2121682
1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 7953638
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-phenylpropyl)acetamide
CID 43012669

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate (CID 7133814) is 1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate is CC(C)C[C@@H](NC(N)=O)C(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate?
The InChIKey is QAHWZIBKLXMESX-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-9(2)7-11(18-15(16)20)14(19)21-8-13-17-10-5-3-4-6-12(10)22-13/h3-6,9,11H,7-8H2,1-2H3,(H3,16,18,20)/t11-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate?
1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate has a molecular weight of 321.40 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate is sourced from PubChem (CID 7133814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).