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

C17H26ClN3O3S — CID 170166253

IUPACmethyl 2-[(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(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
InChIKeyLXHWXSBPLZWUHV-UHFFFAOYSA-N
MW387.93 g/mol
LogP2.16
Rot. Bonds7

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

methyl 2-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride (PubChem CID 170166253) has the molecular formula C17H26ClN3O3S and a molecular weight of 387.93 g/mol. Its IUPAC name is methyl 2-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
PubChem CID170166253
Molecular FormulaC17H26ClN3O3S
Molecular Weight387.93 g/mol
Exact Mass387.14
IUPAC Namemethyl 2-[(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(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
InChIKeyLXHWXSBPLZWUHV-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride?
The IUPAC name of methyl 2-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride (CID 170166253) is methyl 2-[(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-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-[(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(N)CC1CC1.Cl.
What is the InChIKey of methyl 2-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride?
The InChIKey is LXHWXSBPLZWUHV-UHFFFAOYSA-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.
What are the key properties of methyl 2-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride?
methyl 2-[(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-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 170166253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).