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

C14H21N3O3S — CID 122018522

IUPAC3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid
SMILESCCc1nc2c(s1)C(N(C)C(=O)NCCC(=O)O)CCC2
InChIInChI=1S/C14H21N3O3S/c1-3-11-16-9-5-4-6-10(13(9)21-11)17(2)14(20)15-8-7-12(18)19/h10H,3-8H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyHVNIIPLFXPVKKV-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.20
Rot. Bonds5

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

3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid (PubChem CID 122018522) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid
PubChem CID122018522
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid
SMILESCCc1nc2c(s1)C(N(C)C(=O)NCCC(=O)O)CCC2
InChIInChI=1S/C14H21N3O3S/c1-3-11-16-9-5-4-6-10(13(9)21-11)17(2)14(20)15-8-7-12(18)19/h10H,3-8H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyHVNIIPLFXPVKKV-UHFFFAOYSA-N
XLogP2.20
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid (CID 122018522) is 3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid is CCc1nc2c(s1)C(N(C)C(=O)NCCC(=O)O)CCC2.
What is the InChIKey of 3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid?
The InChIKey is HVNIIPLFXPVKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-11-16-9-5-4-6-10(13(9)21-11)17(2)14(20)15-8-7-12(18)19/h10H,3-8H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid?
3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid has a molecular weight of 311.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122018522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).