methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate

C15H23N3O4S — CID 59131376

IUPACmethyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C=O)n1)C(C)C
InChIInChI=1S/C15H23N3O4S/c1-9(2)12(14(20)22-5)17-15(21)18(4)6-11-8-23-13(16-11)10(3)7-19/h7-10,12H,6H2,1-5H3,(H,17,21)/t10?,12-/m0/s1
InChIKeyMYUJYQCCDMODAM-KFJBMODSSA-N
MW341.43 g/mol
LogP1.78
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate (PubChem CID 59131376) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate
PubChem CID59131376
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Namemethyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C=O)n1)C(C)C
InChIInChI=1S/C15H23N3O4S/c1-9(2)12(14(20)22-5)17-15(21)18(4)6-11-8-23-13(16-11)10(3)7-19/h7-10,12H,6H2,1-5H3,(H,17,21)/t10?,12-/m0/s1
InChIKeyMYUJYQCCDMODAM-KFJBMODSSA-N
XLogP1.78
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate (CID 59131376) is methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C=O)n1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate?
The InChIKey is MYUJYQCCDMODAM-KFJBMODSSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-9(2)12(14(20)22-5)17-15(21)18(4)6-11-8-23-13(16-11)10(3)7-19/h7-10,12H,6H2,1-5H3,(H,17,21)/t10?,12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate has a molecular weight of 341.43 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate is sourced from PubChem (CID 59131376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).