3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid

C20H21N3O3S — CID 122016727

IUPAC3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NC(Cc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C20H21N3O3S/c1-23(12-11-18(24)25)20(26)22-16(13-14-7-3-2-4-8-14)19-21-15-9-5-6-10-17(15)27-19/h2-10,16H,11-13H2,1H3,(H,22,26)(H,24,25)
InChIKeyNFXOAJXYMJRDIP-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.70
Rot. Bonds7

About 3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid

3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122016727) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid
PubChem CID122016727
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NC(Cc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C20H21N3O3S/c1-23(12-11-18(24)25)20(26)22-16(13-14-7-3-2-4-8-14)19-21-15-9-5-6-10-17(15)27-19/h2-10,16H,11-13H2,1H3,(H,22,26)(H,24,25)
InChIKeyNFXOAJXYMJRDIP-UHFFFAOYSA-N
XLogP3.70
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(2-fluorophenyl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid
CID 122003284
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019319
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
1-(1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 43314691
3-[2,3-diphenylpropylcarbamoyl(methyl)amino]propanoic acid
CID 122005203
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
CID 60829716
3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
CID 122001267
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine
CID 113219610
3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide
CID 51150499
(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 9406265
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid (CID 122016727) is 3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NC(Cc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of 3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is NFXOAJXYMJRDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-23(12-11-18(24)25)20(26)22-16(13-14-7-3-2-4-8-14)19-21-15-9-5-6-10-17(15)27-19/h2-10,16H,11-13H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid?
3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 383.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122016727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).