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

C22H33N3O5S — CID 169193877

IUPACmethyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
SMILESCOC(=O)C(CC1CCCc2scnc21)NC(=O)[C@H](CC1CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O5S/c1-22(2,3)30-21(28)25-15(10-13-8-9-13)19(26)24-16(20(27)29-4)11-14-6-5-7-17-18(14)23-12-31-17/h12-16H,5-11H2,1-4H3,(H,24,26)(H,25,28)/t14?,15-,16?/m0/s1
InChIKeyUQACHFMTXLOFEQ-PCKAHOCUSA-N
MW451.59 g/mol
LogP3.30
Rot. Bonds8

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

methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate (PubChem CID 169193877) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
PubChem CID169193877
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Namemethyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
SMILESCOC(=O)C(CC1CCCc2scnc21)NC(=O)[C@H](CC1CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O5S/c1-22(2,3)30-21(28)25-15(10-13-8-9-13)19(26)24-16(20(27)29-4)11-14-6-5-7-17-18(14)23-12-31-17/h12-16H,5-11H2,1-4H3,(H,24,26)(H,25,28)/t14?,15-,16?/m0/s1
InChIKeyUQACHFMTXLOFEQ-PCKAHOCUSA-N
XLogP3.30
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate with MolForge

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Related Compounds

tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate
CID 169193517
methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
CID 169193789
Methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
CID 169193948
methyl 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 169194070
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
CID 169194398
Methyl 2-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
CID 170166253
Methyl 2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
CID 170166940
methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
CID 169193790
Methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
CID 169193949
Methyl 2-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
CID 170166254

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate?
The IUPAC name of methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate (CID 169193877) is methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate?
The canonical SMILES for methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate is COC(=O)C(CC1CCCc2scnc21)NC(=O)[C@H](CC1CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate?
The InChIKey is UQACHFMTXLOFEQ-PCKAHOCUSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-22(2,3)30-21(28)25-15(10-13-8-9-13)19(26)24-16(20(27)29-4)11-14-6-5-7-17-18(14)23-12-31-17/h12-16H,5-11H2,1-4H3,(H,24,26)(H,25,28)/t14?,15-,16?/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate?
methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate has a molecular weight of 451.59 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate is sourced from PubChem (CID 169193877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).