2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid

C15H23N3O3S — CID 122008419

IUPAC2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCc1nc2c(s1)CCCC2)C(=O)O
InChIInChI=1S/C15H23N3O3S/c1-10(14(19)20)9-18(2)15(21)16-8-7-13-17-11-5-3-4-6-12(11)22-13/h10H,3-9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyPSUFWWGWWIATPM-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.93
Rot. Bonds6

About 2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid (PubChem CID 122008419) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
PubChem CID122008419
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCc1nc2c(s1)CCCC2)C(=O)O
InChIInChI=1S/C15H23N3O3S/c1-10(14(19)20)9-18(2)15(21)16-8-7-13-17-11-5-3-4-6-12(11)22-13/h10H,3-9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyPSUFWWGWWIATPM-UHFFFAOYSA-N
XLogP1.93
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
CID 82115074
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-ethoxypropanamide
CID 119066686
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-2-amine
CID 82114962
N-(3-methylbutyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388612
2-chloro-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 146103293
3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005961
trans-(1R,2R)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124610050
trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124610049
3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine
CID 94270126
(2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
CID 95906756
ethyl N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]carbamate
CID 110460548
N,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110035062

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid (CID 122008419) is 2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid is CC(CN(C)C(=O)NCCc1nc2c(s1)CCCC2)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is PSUFWWGWWIATPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-10(14(19)20)9-18(2)15(21)16-8-7-13-17-11-5-3-4-6-12(11)22-13/h10H,3-9H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 325.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122008419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).