ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate

C23H30N2O5S — CID 174543150

IUPACditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(-c2nccs2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O5S/c1-22(2,3)29-18(26)12-11-17(21(28)30-23(4,5)6)25-19(27)15-7-9-16(10-8-15)20-24-13-14-31-20/h7-10,13-14,17H,11-12H2,1-6H3,(H,25,27)/t17-/m0/s1
InChIKeySAFZHDBEOAFZAV-KRWDZBQOSA-N
MW446.57 g/mol
LogP4.37
Rot. Bonds7

About ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate

ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate (PubChem CID 174543150) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate
PubChem CID174543150
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Nameditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(-c2nccs2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O5S/c1-22(2,3)29-18(26)12-11-17(21(28)30-23(4,5)6)25-19(27)15-7-9-16(10-8-15)20-24-13-14-31-20/h7-10,13-14,17H,11-12H2,1-6H3,(H,25,27)/t17-/m0/s1
InChIKeySAFZHDBEOAFZAV-KRWDZBQOSA-N
XLogP4.37
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid
CID 67333947
ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676269
ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 15616232
ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 15616234
ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
CID 88510150
tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
CID 67333000
ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676261
(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 106931658
ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate
CID 54257543

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate (CID 174543150) is ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(-c2nccs2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate?
The InChIKey is SAFZHDBEOAFZAV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-22(2,3)29-18(26)12-11-17(21(28)30-23(4,5)6)25-19(27)15-7-9-16(10-8-15)20-24-13-14-31-20/h7-10,13-14,17H,11-12H2,1-6H3,(H,25,27)/t17-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate has a molecular weight of 446.57 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate is sourced from PubChem (CID 174543150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).