ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate

C20H24N2O5S — CID 10272579

IUPACethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(=O)C[C@@H](NC(=O)OCc2ccccc2)C(C)C)n1
InChIInChI=1S/C20H24N2O5S/c1-4-26-19(24)16-12-28-18(21-16)17(23)10-15(13(2)3)22-20(25)27-11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,22,25)/t15-/m1/s1
InChIKeyIOQMGWUXNRZJIL-OAHLLOKOSA-N
MW404.49 g/mol
LogP3.84
Rot. Bonds9

About ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate (PubChem CID 10272579) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate
PubChem CID10272579
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nameethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(=O)C[C@@H](NC(=O)OCc2ccccc2)C(C)C)n1
InChIInChI=1S/C20H24N2O5S/c1-4-26-19(24)16-12-28-18(21-16)17(23)10-15(13(2)3)22-20(25)27-11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,22,25)/t15-/m1/s1
InChIKeyIOQMGWUXNRZJIL-OAHLLOKOSA-N
XLogP3.84
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate
CID 123454709
ethyl 2-[1-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 10049321
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 67430551
iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 122513704
ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate
CID 44783243
ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate
CID 10008765
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate
CID 44572405
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate (CID 10272579) is ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(=O)C[C@@H](NC(=O)OCc2ccccc2)C(C)C)n1.
What is the InChIKey of ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IOQMGWUXNRZJIL-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-4-26-19(24)16-12-28-18(21-16)17(23)10-15(13(2)3)22-20(25)27-11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,22,25)/t15-/m1/s1.
What are the key properties of ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10272579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).