methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate

C20H25N3O5S — CID 86603389

IUPACmethyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C20H25N3O5S/c1-12(13-9-7-6-8-10-13)15(22-19(26)28-20(2,3)4)16(24)23-18-21-14(11-29-18)17(25)27-5/h6-12,15H,1-5H3,(H,22,26)(H,21,23,24)/t12-,15-/m0/s1
InChIKeyZZRNLWYNUCRGLD-WFASDCNBSA-N
MW419.50 g/mol
LogP3.57
Rot. Bonds6

About methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 86603389) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID86603389
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Namemethyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C20H25N3O5S/c1-12(13-9-7-6-8-10-13)15(22-19(26)28-20(2,3)4)16(24)23-18-21-14(11-29-18)17(25)27-5/h6-12,15H,1-5H3,(H,22,26)(H,21,23,24)/t12-,15-/m0/s1
InChIKeyZZRNLWYNUCRGLD-WFASDCNBSA-N
XLogP3.57
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 152678469
methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate
CID 87714399
methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 87580202
[(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid
CID 143182027
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956
(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10133855
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
tert-butyl N-[(2S,3R)-1-oxo-3-phenylmethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 2213521
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811
tert-butyl N-[1-(methoxyamino)-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 87744037
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate (CID 86603389) is methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)c2ccccc2)n1.
What is the InChIKey of methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZZRNLWYNUCRGLD-WFASDCNBSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-12(13-9-7-6-8-10-13)15(22-19(26)28-20(2,3)4)16(24)23-18-21-14(11-29-18)17(25)27-5/h6-12,15H,1-5H3,(H,22,26)(H,21,23,24)/t12-,15-/m0/s1.
What are the key properties of methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate?
methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 86603389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).