(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride

C16H15ClN2O2S — CID 86747677

IUPAC(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
SMILESCl.O=C(O)[C@H](Cc1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C16H14N2O2S.ClH/c19-15(20)13(10-11-6-2-1-3-7-11)18-16-17-12-8-4-5-9-14(12)21-16;/h1-9,13H,10H2,(H,17,18)(H,19,20);1H/t13-;/m0./s1
InChIKeyJMKJHKLCGPAGIU-ZOWNYOTGSA-N
MW334.83 g/mol
LogP3.83
Rot. Bonds5

About (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride

(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride (PubChem CID 86747677) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
PubChem CID86747677
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
SMILESCl.O=C(O)[C@H](Cc1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C16H14N2O2S.ClH/c19-15(20)13(10-11-6-2-1-3-7-11)18-16-17-12-8-4-5-9-14(12)21-16;/h1-9,13H,10H2,(H,17,18)(H,19,20);1H/t13-;/m0./s1
InChIKeyJMKJHKLCGPAGIU-ZOWNYOTGSA-N
XLogP3.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid
CID 651739
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid
CID 81078689
3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol
CID 133400238
N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine
CID 65029170
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
(2R)-3-phenyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propanoic acid
CID 122050622
(2S)-3-phenyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propanoic acid
CID 122049518
methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate
CID 58470418
N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 75605443
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride (CID 86747677) is (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride is Cl.O=C(O)[C@H](Cc1ccccc1)Nc1nc2ccccc2s1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride?
The InChIKey is JMKJHKLCGPAGIU-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H14N2O2S.ClH/c19-15(20)13(10-11-6-2-1-3-7-11)18-16-17-12-8-4-5-9-14(12)21-16;/h1-9,13H,10H2,(H,17,18)(H,19,20);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride?
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride has a molecular weight of 334.83 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 86747677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).