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

C17H25N3O3S — CID 169193790

IUPACmethyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
SMILESCOC(=O)C(CC1CCCc2scnc21)NC(=O)[C@@H](N)CC1CC1
InChIInChI=1S/C17H25N3O3S/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)/t11?,12-,13?/m0/s1
InChIKeyIOZWYKDCZFJREL-CPCZMJQVSA-N
MW351.47 g/mol
LogP1.74
Rot. Bonds7

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

methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate (PubChem CID 169193790) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 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.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
PubChem CID169193790
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Namemethyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
SMILESCOC(=O)C(CC1CCCc2scnc21)NC(=O)[C@@H](N)CC1CC1
InChIInChI=1S/C17H25N3O3S/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)/t11?,12-,13?/m0/s1
InChIKeyIOZWYKDCZFJREL-CPCZMJQVSA-N
XLogP1.74
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate (CID 169193790) is methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate.
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?
The canonical SMILES for methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate is COC(=O)C(CC1CCCc2scnc21)NC(=O)[C@@H](N)CC1CC1.
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?
The InChIKey is IOZWYKDCZFJREL-CPCZMJQVSA-N. The full InChI is InChI=1S/C17H25N3O3S/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)/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?
methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate has a molecular weight of 351.47 g/mol, XLogP of 1.74, 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 is sourced from PubChem (CID 169193790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).