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

C15H25N3O3S — CID 118297816

IUPACmethyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)OC
InChIInChI=1S/C15H25N3O3S/c1-6-7-12(14(19)21-5)17-15(20)18(4)8-11-9-22-13(16-11)10(2)3/h9-10,12H,6-8H2,1-5H3,(H,17,20)/t12-/m0/s1
InChIKeyVTHFUUVHWWZRHP-LBPRGKRZSA-N
MW327.45 g/mol
LogP2.75
Rot. Bonds7

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

methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate (PubChem CID 118297816) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
PubChem CID118297816
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Namemethyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)OC
InChIInChI=1S/C15H25N3O3S/c1-6-7-12(14(19)21-5)17-15(20)18(4)8-11-9-22-13(16-11)10(2)3/h9-10,12H,6-8H2,1-5H3,(H,17,20)/t12-/m0/s1
InChIKeyVTHFUUVHWWZRHP-LBPRGKRZSA-N
XLogP2.75
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine
CID 90705945
methyl (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 59131480
methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 72525208
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
bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate
CID 90259459
methyl (2S)-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoate
CID 10616209
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
1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 89111494
methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate
CID 59131376
3-[(Z)-2-aminoethenyl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 70837873
3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 67522983

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate (CID 118297816) is methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate is CCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate?
The InChIKey is VTHFUUVHWWZRHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-6-7-12(14(19)21-5)17-15(20)18(4)8-11-9-22-13(16-11)10(2)3/h9-10,12H,6-8H2,1-5H3,(H,17,20)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate?
methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate has a molecular weight of 327.45 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate is sourced from PubChem (CID 118297816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).