(2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide

C21H23N3O3S — CID 160534786

IUPAC(2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide
SMILESCc1ccc2nc(CC(=O)CNC(=O)[C@@H](N)COCc3ccccc3)sc2c1
InChIInChI=1S/C21H23N3O3S/c1-14-7-8-18-19(9-14)28-20(24-18)10-16(25)11-23-21(26)17(22)13-27-12-15-5-3-2-4-6-15/h2-9,17H,10-13,22H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyQVZYACDZRXHQLS-KRWDZBQOSA-N
MW397.50 g/mol
LogP2.38
Rot. Bonds9

About (2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide

(2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide (PubChem CID 160534786) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide
PubChem CID160534786
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide
SMILESCc1ccc2nc(CC(=O)CNC(=O)[C@@H](N)COCc3ccccc3)sc2c1
InChIInChI=1S/C21H23N3O3S/c1-14-7-8-18-19(9-14)28-20(24-18)10-16(25)11-23-21(26)17(22)13-27-12-15-5-3-2-4-6-15/h2-9,17H,10-13,22H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyQVZYACDZRXHQLS-KRWDZBQOSA-N
XLogP2.38
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide with MolForge

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Related Compounds

(2R)-2-amino-3-cyclohexyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]propanamide
CID 147896542
1-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropan-2-one
CID 159883027
1-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]cyclobutane-1-carboxamide
CID 148937075
(2S)-2-amino-3-phenylmethoxy-N-propylpropanamide
CID 131854794
2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625121
benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 1035829
1-[2-(aminomethyl)phenyl]-2-(6-methyl-1,3-benzothiazol-2-yl)ethanone
CID 149165777
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
(2S)-2-amino-N-[4-(4-methylphenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010016
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-2-phenylacetate
CID 23828313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide (CID 160534786) is (2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide is Cc1ccc2nc(CC(=O)CNC(=O)[C@@H](N)COCc3ccccc3)sc2c1.
What is the InChIKey of (2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide?
The InChIKey is QVZYACDZRXHQLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-7-8-18-19(9-14)28-20(24-18)10-16(25)11-23-21(26)17(22)13-27-12-15-5-3-2-4-6-15/h2-9,17H,10-13,22H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide?
(2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide has a molecular weight of 397.50 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopropyl]-3-phenylmethoxypropanamide is sourced from PubChem (CID 160534786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).