tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate

C27H44N2O6 — CID 70255945

IUPACtert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(Cc1ccccc1)CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H44N2O6/c1-25(2,3)33-22(30)16-28-21(15-20-13-11-10-12-14-20)17-29(18-23(31)34-26(4,5)6)19-24(32)35-27(7,8)9/h10-14,21,28H,15-19H2,1-9H3
InChIKeyYXYXEVPKKKCWQP-UHFFFAOYSA-N
MW492.66 g/mol
LogP3.51
Rot. Bonds11

About tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate

tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate (PubChem CID 70255945) has the molecular formula C27H44N2O6 and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate
PubChem CID70255945
Molecular FormulaC27H44N2O6
Molecular Weight492.66 g/mol
Exact Mass492.32
IUPAC Nametert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(Cc1ccccc1)CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H44N2O6/c1-25(2,3)33-22(30)16-28-21(15-20-13-11-10-12-14-20)17-29(18-23(31)34-26(4,5)6)19-24(32)35-27(7,8)9/h10-14,21,28H,15-19H2,1-9H3
InChIKeyYXYXEVPKKKCWQP-UHFFFAOYSA-N
XLogP3.51
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
CID 122600516
tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate
CID 57029548
tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 45101145
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl 2-[(2-amino-3-phenylpropyl)amino]acetate
CID 143401846
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
tert-butyl 2-[amino-[(2S)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-phenylpropyl]amino]acetate
CID 145164095
tert-butyl 2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetate
CID 15391419
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
tert-butyl 2-[[(2R)-2-amino-2-phenylacetyl]amino]acetate
CID 67006160
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate (CID 70255945) is tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate is CC(C)(C)OC(=O)CNC(Cc1ccccc1)CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate?
The InChIKey is YXYXEVPKKKCWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O6/c1-25(2,3)33-22(30)16-28-21(15-20-13-11-10-12-14-20)17-29(18-23(31)34-26(4,5)6)19-24(32)35-27(7,8)9/h10-14,21,28H,15-19H2,1-9H3.
What are the key properties of tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate?
tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate has a molecular weight of 492.66 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate is sourced from PubChem (CID 70255945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).