tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoate

C29H55NO12 — CID 89330864

IUPACtert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC[C@H](O)[C@H](O)CO
InChIInChI=1S/C29H55NO12/c1-26(2,3)40-23(34)10-13-37-18-29(30-16-21(32)22(33)17-31,19-38-14-11-24(35)41-27(4,5)6)20-39-15-12-25(36)42-28(7,8)9/h21-22,30-33H,10-20H2,1-9H3/t21-,22+/m0/s1
InChIKeyOLEHMQQCXBAEGV-FCHUYYIVSA-N
MW609.75 g/mol
LogP1.27
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-[[(2S,3R)-2,3,4-trihydroxybutyl]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-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoate (PubChem CID 89330864) has the molecular formula C29H55NO12 and a molecular weight of 609.75 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-[[(2S,3R)-2,3,4-trihydroxybutyl]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-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoate
PubChem CID89330864
Molecular FormulaC29H55NO12
Molecular Weight609.75 g/mol
Exact Mass609.37
IUPAC Nametert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC[C@H](O)[C@H](O)CO
InChIInChI=1S/C29H55NO12/c1-26(2,3)40-23(34)10-13-37-18-29(30-16-21(32)22(33)17-31,19-38-14-11-24(35)41-27(4,5)6)20-39-15-12-25(36)42-28(7,8)9/h21-22,30-33H,10-20H2,1-9H3/t21-,22+/m0/s1
InChIKeyOLEHMQQCXBAEGV-FCHUYYIVSA-N
XLogP1.27
TPSA179.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoate with MolForge

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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-[[(2S,3R)-2,3,4-trihydroxybutyl]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-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoate (CID 89330864) is tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[(2S,3R)-2,3,4-trihydroxybutyl]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-[[(2S,3R)-2,3,4-trihydroxybutyl]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-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoate is CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC[C@H](O)[C@H](O)CO.
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-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoate?
The InChIKey is OLEHMQQCXBAEGV-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H55NO12/c1-26(2,3)40-23(34)10-13-37-18-29(30-16-21(32)22(33)17-31,19-38-14-11-24(35)41-27(4,5)6)20-39-15-12-25(36)42-28(7,8)9/h21-22,30-33H,10-20H2,1-9H3/t21-,22+/m0/s1.
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-[[(2S,3R)-2,3,4-trihydroxybutyl]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-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoate has a molecular weight of 609.75 g/mol, XLogP of 1.27, 20 rotatable bonds, 4 hydrogen bond donors, and 13 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-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoate is sourced from PubChem (CID 89330864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).