methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate

C15H25N3O4S — CID 58416938

IUPACmethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N(C)Cc1cncs1)C(C)OC(C)(C)C
InChIInChI=1S/C15H25N3O4S/c1-10(22-15(2,3)4)12(13(19)21-6)17-14(20)18(5)8-11-7-16-9-23-11/h7,9-10,12H,8H2,1-6H3,(H,17,20)/t10?,12-/m0/s1
InChIKeyZUWGTFRFSLGUQB-KFJBMODSSA-N
MW343.45 g/mol
LogP2.03
Rot. Bonds6

About methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate

methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate (PubChem CID 58416938) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
PubChem CID58416938
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N(C)Cc1cncs1)C(C)OC(C)(C)C
InChIInChI=1S/C15H25N3O4S/c1-10(22-15(2,3)4)12(13(19)21-6)17-14(20)18(5)8-11-7-16-9-23-11/h7,9-10,12H,8H2,1-6H3,(H,17,20)/t10?,12-/m0/s1
InChIKeyZUWGTFRFSLGUQB-KFJBMODSSA-N
XLogP2.03
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate (CID 58416938) is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)N(C)Cc1cncs1)C(C)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate?
The InChIKey is ZUWGTFRFSLGUQB-KFJBMODSSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-10(22-15(2,3)4)12(13(19)21-6)17-14(20)18(5)8-11-7-16-9-23-11/h7,9-10,12H,8H2,1-6H3,(H,17,20)/t10?,12-/m0/s1.
What are the key properties of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate?
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate has a molecular weight of 343.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate is sourced from PubChem (CID 58416938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).