methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride

C17H26ClN3O3S — CID 169193789

IUPACmethyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
SMILESCOC(=O)C(CC1CCCc2scnc21)NC(=O)[C@@H](N)CC1CC1.Cl
InChIInChI=1S/C17H25N3O3S.ClH/c1-23-17(22)13(20-16(21)12(18)7-10-5-6-10)8-11-3-2-4-14-15(11)19-9-24-14;/h9-13H,2-8,18H2,1H3,(H,20,21);1H/t11?,12-,13?;/m0./s1
InChIKeyLXHWXSBPLZWUHV-DPUMSGIQSA-N
MW387.93 g/mol
LogP2.16
Rot. Bonds7

About methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride

methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride (PubChem CID 169193789) has the molecular formula C17H26ClN3O3S and a molecular weight of 387.93 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
PubChem CID169193789
Molecular FormulaC17H26ClN3O3S
Molecular Weight387.93 g/mol
Exact Mass387.14
IUPAC Namemethyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
SMILESCOC(=O)C(CC1CCCc2scnc21)NC(=O)[C@@H](N)CC1CC1.Cl
InChIInChI=1S/C17H25N3O3S.ClH/c1-23-17(22)13(20-16(21)12(18)7-10-5-6-10)8-11-3-2-4-14-15(11)19-9-24-14;/h9-13H,2-8,18H2,1H3,(H,20,21);1H/t11?,12-,13?;/m0./s1
InChIKeyLXHWXSBPLZWUHV-DPUMSGIQSA-N
XLogP2.16
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride?
The IUPAC name of methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride (CID 169193789) is methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride is COC(=O)C(CC1CCCc2scnc21)NC(=O)[C@@H](N)CC1CC1.Cl.
What is the InChIKey of methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride?
The InChIKey is LXHWXSBPLZWUHV-DPUMSGIQSA-N. The full InChI is InChI=1S/C17H25N3O3S.ClH/c1-23-17(22)13(20-16(21)12(18)7-10-5-6-10)8-11-3-2-4-14-15(11)19-9-24-14;/h9-13H,2-8,18H2,1H3,(H,20,21);1H/t11?,12-,13?;/m0./s1.
What are the key properties of methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride?
methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride has a molecular weight of 387.93 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 169193789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).