methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate

C11H17N3O3S — CID 62792031

IUPACmethyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1sc(N)nc1C)C(C)C
InChIInChI=1S/C11H17N3O3S/c1-5(2)7(10(16)17-4)14-9(15)8-6(3)13-11(12)18-8/h5,7H,1-4H3,(H2,12,13)(H,14,15)/t7-/m0/s1
InChIKeySYMLEHZDMKPXOJ-ZETCQYMHSA-N
MW271.34 g/mol
LogP0.96
Rot. Bonds4

About methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate

methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate (PubChem CID 62792031) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate
PubChem CID62792031
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Namemethyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1sc(N)nc1C)C(C)C
InChIInChI=1S/C11H17N3O3S/c1-5(2)7(10(16)17-4)14-9(15)8-6(3)13-11(12)18-8/h5,7H,1-4H3,(H2,12,13)(H,14,15)/t7-/m0/s1
InChIKeySYMLEHZDMKPXOJ-ZETCQYMHSA-N
XLogP0.96
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate (CID 62792031) is methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1sc(N)nc1C)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate?
The InChIKey is SYMLEHZDMKPXOJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-5(2)7(10(16)17-4)14-9(15)8-6(3)13-11(12)18-8/h5,7H,1-4H3,(H2,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate has a molecular weight of 271.34 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 62792031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).