methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate

C13H21N3O3S — CID 66388109

IUPACmethyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1csc(C(C)N)n1)C(=O)OC
InChIInChI=1S/C13H21N3O3S/c1-5-7(2)10(13(18)19-4)16-11(17)9-6-20-12(15-9)8(3)14/h6-8,10H,5,14H2,1-4H3,(H,16,17)
InChIKeyPGZIEGLPIADKFT-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.48
Rot. Bonds6

About methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate

methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate (PubChem CID 66388109) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate
PubChem CID66388109
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Namemethyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1csc(C(C)N)n1)C(=O)OC
InChIInChI=1S/C13H21N3O3S/c1-5-7(2)10(13(18)19-4)16-11(17)9-6-20-12(15-9)8(3)14/h6-8,10H,5,14H2,1-4H3,(H,16,17)
InChIKeyPGZIEGLPIADKFT-UHFFFAOYSA-N
XLogP1.48
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride
CID 119748437
2-(1-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 66374745
2-(1-aminoethyl)-N-(1-hydroxypropan-2-yl)-1,3-thiazole-4-carboxamide
CID 66375369
2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
2-(1-aminoethyl)-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 66389189
2-(1-aminoethyl)-N-(6-methylheptan-2-yl)-1,3-thiazole-4-carboxamide
CID 66390481
2-(1-aminoethyl)-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide
CID 103109128
2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 16720895
2-(1-aminoethyl)-N-[2-(dimethylamino)-3-ethylpentyl]-1,3-thiazole-4-carboxamide
CID 66388934
2-(1-aminoethyl)-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 66373599
2-(1-aminoethyl)-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 66388213
2-(1-aminoethyl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 66389184

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate (CID 66388109) is methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)c1csc(C(C)N)n1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate?
The InChIKey is PGZIEGLPIADKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-5-7(2)10(13(18)19-4)16-11(17)9-6-20-12(15-9)8(3)14/h6-8,10H,5,14H2,1-4H3,(H,16,17).
What are the key properties of methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate?
methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate has a molecular weight of 299.40 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 66388109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).