tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate

C35H56N2O12 — CID 66510771

IUPACtert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C35H56N2O12/c1-32(2,3)47-28(39)15-18-43-23-35(24-44-19-16-29(40)48-33(4,5)6,25-45-20-17-30(41)49-34(7,8)9)37-27(38)21-36-31(42)46-22-26-13-11-10-12-14-26/h10-14H,15-25H2,1-9H3,(H,36,42)(H,37,38)
InChIKeyIGNQIFMBDAMYHU-UHFFFAOYSA-N
MW696.84 g/mol
LogP4.01
Rot. Bonds20

About tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate

tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate (PubChem CID 66510771) has the molecular formula C35H56N2O12 and a molecular weight of 696.84 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate
PubChem CID66510771
Molecular FormulaC35H56N2O12
Molecular Weight696.84 g/mol
Exact Mass696.38
IUPAC Nametert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C35H56N2O12/c1-32(2,3)47-28(39)15-18-43-23-35(24-44-19-16-29(40)48-33(4,5)6,25-45-20-17-30(41)49-34(7,8)9)37-27(38)21-36-31(42)46-22-26-13-11-10-12-14-26/h10-14H,15-25H2,1-9H3,(H,36,42)(H,37,38)
InChIKeyIGNQIFMBDAMYHU-UHFFFAOYSA-N
XLogP4.01
TPSA174.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate
CID 134573945
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651
benzyl N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 11449782
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid
CID 66510783
tert-butyl 2-[[(2S)-2,3-dimethyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]butanoyl]amino]acetate
CID 10838850
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate
CID 171480509
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate?
The IUPAC name of tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate (CID 66510771) is tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate?
The canonical SMILES for tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate is CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate?
The InChIKey is IGNQIFMBDAMYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O12/c1-32(2,3)47-28(39)15-18-43-23-35(24-44-19-16-29(40)48-33(4,5)6,25-45-20-17-30(41)49-34(7,8)9)37-27(38)21-36-31(42)46-22-26-13-11-10-12-14-26/h10-14H,15-25H2,1-9H3,(H,36,42)(H,37,38).
What are the key properties of tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate?
tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate has a molecular weight of 696.84 g/mol, XLogP of 4.01, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate is sourced from PubChem (CID 66510771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).