methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C20H23F2N3O5S — CID 87479201

IUPACmethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C(=O)OC)c(C(C)C)s1
InChIInChI=1S/C20H23F2N3O5S/c1-10(2)17-16(19(28)30-4)24-20(31-17)25-18(27)14(9-29-3)23-15(26)7-11-5-12(21)8-13(22)6-11/h5-6,8,10,14H,7,9H2,1-4H3,(H,23,26)(H,24,25,27)/t14-/m0/s1
InChIKeyXMGKAUYEORXRQU-AWEZNQCLSA-N
MW455.48 g/mol
LogP2.64
Rot. Bonds9

About methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 87479201) has the molecular formula C20H23F2N3O5S and a molecular weight of 455.48 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID87479201
Molecular FormulaC20H23F2N3O5S
Molecular Weight455.48 g/mol
Exact Mass455.13
IUPAC Namemethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C(=O)OC)c(C(C)C)s1
InChIInChI=1S/C20H23F2N3O5S/c1-10(2)17-16(19(28)30-4)24-20(31-17)25-18(27)14(9-29-3)23-15(26)7-11-5-12(21)8-13(22)6-11/h5-6,8,10,14H,7,9H2,1-4H3,(H,23,26)(H,24,25,27)/t14-/m0/s1
InChIKeyXMGKAUYEORXRQU-AWEZNQCLSA-N
XLogP2.64
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid
CID 90981057
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide
CID 72649575
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2-methylpropylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 10367283
N-[5-[1-(butylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91577520
2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 87797605
methyl 2-(methylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 101067695
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 90723407
methyl 2-(ethylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 10775724
methyl 2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 87301133
methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 101067696
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]butanamide
CID 25008628
N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91290153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 87479201) is methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C(=O)OC)c(C(C)C)s1.
What is the InChIKey of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is XMGKAUYEORXRQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23F2N3O5S/c1-10(2)17-16(19(28)30-4)24-20(31-17)25-18(27)14(9-29-3)23-15(26)7-11-5-12(21)8-13(22)6-11/h5-6,8,10,14H,7,9H2,1-4H3,(H,23,26)(H,24,25,27)/t14-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 455.48 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87479201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).