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

C11H17I2N3O3S — CID 91348154

IUPACmethyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine
SMILESCC[C@H](NC(=O)N(C)Cc1cncs1)C(=O)OC.II
InChIInChI=1S/C11H17N3O3S.I2/c1-4-9(10(15)17-3)13-11(16)14(2)6-8-5-12-7-18-8;1-2/h5,7,9H,4,6H2,1-3H3,(H,13,16);/t9-;/m0./s1
InChIKeyIODZWUAARFRPPO-FVGYRXGTSA-N
MW525.15 g/mol
LogP3.01
Rot. Bonds5

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

methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine (PubChem CID 91348154) has the molecular formula C11H17I2N3O3S and a molecular weight of 525.15 g/mol. Its IUPAC name is methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine.

Molecular Properties

Compound Namemethyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine
PubChem CID91348154
Molecular FormulaC11H17I2N3O3S
Molecular Weight525.15 g/mol
Exact Mass524.91
IUPAC Namemethyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine
SMILESCC[C@H](NC(=O)N(C)Cc1cncs1)C(=O)OC.II
InChIInChI=1S/C11H17N3O3S.I2/c1-4-9(10(15)17-3)13-11(16)14(2)6-8-5-12-7-18-8;1-2/h5,7,9H,4,6H2,1-3H3,(H,13,16);/t9-;/m0./s1
InChIKeyIODZWUAARFRPPO-FVGYRXGTSA-N
XLogP3.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.15
LogP ≤ 53.01
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)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine?
The IUPAC name of methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine (CID 91348154) is methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine.
What is the SMILES notation for methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine?
The canonical SMILES for methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine is CC[C@H](NC(=O)N(C)Cc1cncs1)C(=O)OC.II.
What is the InChIKey of methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine?
The InChIKey is IODZWUAARFRPPO-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H17N3O3S.I2/c1-4-9(10(15)17-3)13-11(16)14(2)6-8-5-12-7-18-8;1-2/h5,7,9H,4,6H2,1-3H3,(H,13,16);/t9-;/m0./s1.
What are the key properties of methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine?
methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine has a molecular weight of 525.15 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate;molecular iodine is sourced from PubChem (CID 91348154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).