methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine

C12H19I2N3O3S — CID 90809173

IUPACmethyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine
SMILESCOC(=O)[C@@H](NC(=O)N(C)Cc1cncs1)C(C)C.II
InChIInChI=1S/C12H19N3O3S.I2/c1-8(2)10(11(16)18-4)14-12(17)15(3)6-9-5-13-7-19-9;1-2/h5,7-8,10H,6H2,1-4H3,(H,14,17);/t10-;/m0./s1
InChIKeyCSYAKYJAOZGGNQ-PPHPATTJSA-N
MW539.18 g/mol
LogP3.25
Rot. Bonds5

About methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine

methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine (PubChem CID 90809173) has the molecular formula C12H19I2N3O3S and a molecular weight of 539.18 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine
PubChem CID90809173
Molecular FormulaC12H19I2N3O3S
Molecular Weight539.18 g/mol
Exact Mass538.92
IUPAC Namemethyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine
SMILESCOC(=O)[C@@H](NC(=O)N(C)Cc1cncs1)C(C)C.II
InChIInChI=1S/C12H19N3O3S.I2/c1-8(2)10(11(16)18-4)14-12(17)15(3)6-9-5-13-7-19-9;1-2/h5,7-8,10H,6H2,1-4H3,(H,14,17);/t10-;/m0./s1
InChIKeyCSYAKYJAOZGGNQ-PPHPATTJSA-N
XLogP3.25
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.18
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine?
The IUPAC name of methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine (CID 90809173) is methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine?
The canonical SMILES for methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine is COC(=O)[C@@H](NC(=O)N(C)Cc1cncs1)C(C)C.II.
What is the InChIKey of methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine?
The InChIKey is CSYAKYJAOZGGNQ-PPHPATTJSA-N. The full InChI is InChI=1S/C12H19N3O3S.I2/c1-8(2)10(11(16)18-4)14-12(17)15(3)6-9-5-13-7-19-9;1-2/h5,7-8,10H,6H2,1-4H3,(H,14,17);/t10-;/m0./s1.
What are the key properties of methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine?
methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine has a molecular weight of 539.18 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine is sourced from PubChem (CID 90809173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).