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

C14H23N3O4S — CID 58416968

IUPACmethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)NC(=O)N(C)Cc1cncs1
InChIInChI=1S/C14H23N3O4S/c1-14(2,3)21-8-11(12(18)20-5)16-13(19)17(4)7-10-6-15-9-22-10/h6,9,11H,7-8H2,1-5H3,(H,16,19)/t11-/m0/s1
InChIKeyRRGUITNXVUDADG-NSHDSACASA-N
MW329.42 g/mol
LogP1.64
Rot. Bonds6

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

methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate (PubChem CID 58416968) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate
PubChem CID58416968
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)NC(=O)N(C)Cc1cncs1
InChIInChI=1S/C14H23N3O4S/c1-14(2,3)21-8-11(12(18)20-5)16-13(19)17(4)7-10-6-15-9-22-10/h6,9,11H,7-8H2,1-5H3,(H,16,19)/t11-/m0/s1
InChIKeyRRGUITNXVUDADG-NSHDSACASA-N
XLogP1.64
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.64
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]propanoate?
The IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate (CID 58416968) is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate is COC(=O)[C@H](COC(C)(C)C)NC(=O)N(C)Cc1cncs1.
What is the InChIKey of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate?
The InChIKey is RRGUITNXVUDADG-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-14(2,3)21-8-11(12(18)20-5)16-13(19)17(4)7-10-6-15-9-22-10/h6,9,11H,7-8H2,1-5H3,(H,16,19)/t11-/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]propanoate?
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate has a molecular weight of 329.42 g/mol, XLogP of 1.64, 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]propanoate is sourced from PubChem (CID 58416968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).