tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C24H39N3O5 — CID 22874945

IUPACtert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCN1CCNCC1c1ccc(OCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H39N3O5/c1-23(2,3)31-21(28)19(26-22(29)32-24(4,5)6)12-15-30-18-10-8-17(9-11-18)20-16-25-13-14-27(20)7/h8-11,19-20,25H,12-16H2,1-7H3,(H,26,29)/t19-,20?/m0/s1
InChIKeyBLQZMAACFXSYMW-XJDOXCRVSA-N
MW449.59 g/mol
LogP3.27
Rot. Bonds7

About tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 22874945) has the molecular formula C24H39N3O5 and a molecular weight of 449.59 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID22874945
Molecular FormulaC24H39N3O5
Molecular Weight449.59 g/mol
Exact Mass449.29
IUPAC Nametert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCN1CCNCC1c1ccc(OCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H39N3O5/c1-23(2,3)31-21(28)19(26-22(29)32-24(4,5)6)12-15-30-18-10-8-17(9-11-18)20-16-25-13-14-27(20)7/h8-11,19-20,25H,12-16H2,1-7H3,(H,26,29)/t19-,20?/m0/s1
InChIKeyBLQZMAACFXSYMW-XJDOXCRVSA-N
XLogP3.27
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

4-(1-methylpiperazin-2-yl)benzoic acid
CID 116989147
tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 54172501
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139211232
ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 89156295
tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 70025163
benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22817355
2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid
CID 13066467
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
CID 138524303
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 22874945) is tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CN1CCNCC1c1ccc(OCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is BLQZMAACFXSYMW-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H39N3O5/c1-23(2,3)31-21(28)19(26-22(29)32-24(4,5)6)12-15-30-18-10-8-17(9-11-18)20-16-25-13-14-27(20)7/h8-11,19-20,25H,12-16H2,1-7H3,(H,26,29)/t19-,20?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 449.59 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 22874945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).