2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide

C41H79I6N12O9S2- — CID 159463624

IUPAC2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide
SMILESCC(=O)C(CN(C)C)NC(=O)N(C)Cc1csc(C(C)C)n1.CN(C)CC(N)C(=O)O.COC(=O)C(CN(C)C)NC(=O)N(C)Cc1csc(C(C)C)n1.COC(=O)C(N)CN(C)C.I.II.I[I-]I
InChIInChI=1S/C15H26N4O3S.C15H26N4O2S.C6H14N2O2.C5H12N2O2.I3.I2.HI/c1-10(2)13-16-11(9-23-13)7-19(5)15(21)17-12(8-18(3)4)14(20)22-6;1-10(2)14-16-12(9-22-14)7-19(6)15(21)17-13(11(3)20)8-18(4)5;1-8(2)4-5(7)6(9)10-3;1-7(2)3-4(6)5(8)9;1-3-2;1-2;/h9-10,12H,7-8H2,1-6H3,(H,17,21);9-10,13H,7-8H2,1-6H3,(H,17,21);5H,4,7H2,1-3H3;4H,3,6H2,1-2H3,(H,8,9);;;1H/q;;;;-1;;
InChIKeyPXKMLALHZMXMDV-UHFFFAOYSA-N
MW1709.72 g/mol
LogP2.61
Rot. Bonds20

About 2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide

2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide (PubChem CID 159463624) has the molecular formula C41H79I6N12O9S2- and a molecular weight of 1709.72 g/mol. Its IUPAC name is 2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Name2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide
PubChem CID159463624
Molecular FormulaC41H79I6N12O9S2-
Molecular Weight1709.72 g/mol
Exact Mass1708.98
IUPAC Name2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide
SMILESCC(=O)C(CN(C)C)NC(=O)N(C)Cc1csc(C(C)C)n1.CN(C)CC(N)C(=O)O.COC(=O)C(CN(C)C)NC(=O)N(C)Cc1csc(C(C)C)n1.COC(=O)C(N)CN(C)C.I.II.I[I-]I
InChIInChI=1S/C15H26N4O3S.C15H26N4O2S.C6H14N2O2.C5H12N2O2.I3.I2.HI/c1-10(2)13-16-11(9-23-13)7-19(5)15(21)17-12(8-18(3)4)14(20)22-6;1-10(2)14-16-12(9-22-14)7-19(6)15(21)17-13(11(3)20)8-18(4)5;1-8(2)4-5(7)6(9)10-3;1-7(2)3-4(6)5(8)9;1-3-2;1-2;/h9-10,12H,7-8H2,1-6H3,(H,17,21);9-10,13H,7-8H2,1-6H3,(H,17,21);5H,4,7H2,1-3H3;4H,3,6H2,1-2H3,(H,8,9);;;1H/q;;;;-1;;
InChIKeyPXKMLALHZMXMDV-UHFFFAOYSA-N
XLogP2.61
TPSA262.43 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001709.72
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide with MolForge

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Related Compounds

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CID 67522983
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benzyl (2R)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
CID 155032363
butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 87431564
3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide?
The IUPAC name of 2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide (CID 159463624) is 2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for 2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for 2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide is CC(=O)C(CN(C)C)NC(=O)N(C)Cc1csc(C(C)C)n1.CN(C)CC(N)C(=O)O.COC(=O)C(CN(C)C)NC(=O)N(C)Cc1csc(C(C)C)n1.COC(=O)C(N)CN(C)C.I.II.I[I-]I.
What is the InChIKey of 2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide?
The InChIKey is PXKMLALHZMXMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S.C15H26N4O2S.C6H14N2O2.C5H12N2O2.I3.I2.HI/c1-10(2)13-16-11(9-23-13)7-19(5)15(21)17-12(8-18(3)4)14(20)22-6;1-10(2)14-16-12(9-22-14)7-19(6)15(21)17-13(11(3)20)8-18(4)5;1-8(2)4-5(7)6(9)10-3;1-7(2)3-4(6)5(8)9;1-3-2;1-2;/h9-10,12H,7-8H2,1-6H3,(H,17,21);9-10,13H,7-8H2,1-6H3,(H,17,21);5H,4,7H2,1-3H3;4H,3,6H2,1-2H3,(H,8,9);;;1H/q;;;;-1;;.
What are the key properties of 2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide?
2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide has a molecular weight of 1709.72 g/mol, XLogP of 2.61, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(dimethylamino)propanoic acid;3-[1-(dimethylamino)-3-oxobutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea;methyl 2-amino-3-(dimethylamino)propanoate;methyl 3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 159463624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).