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,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoate

C30H57NO13 — CID 89312282

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,4R)-2,3,4,5-tetrahydroxypentyl]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)[C@H](O)CO
InChIInChI=1S/C30H57NO13/c1-27(2,3)42-23(35)10-13-39-18-30(31-16-21(33)26(38)22(34)17-32,19-40-14-11-24(36)43-28(4,5)6)20-41-15-12-25(37)44-29(7,8)9/h21-22,26,31-34,38H,10-20H2,1-9H3/t21-,22+,26+/m0/s1
InChIKeyXYALMUVYAWUFQI-VVZHRXSXSA-N
MW639.78 g/mol
LogP0.63
Rot. Bonds21

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,4R)-2,3,4,5-tetrahydroxypentyl]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,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoate (PubChem CID 89312282) has the molecular formula C30H57NO13 and a molecular weight of 639.78 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,4R)-2,3,4,5-tetrahydroxypentyl]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,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoate
PubChem CID89312282
Molecular FormulaC30H57NO13
Molecular Weight639.78 g/mol
Exact Mass639.38
IUPAC Nametert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]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)[C@H](O)CO
InChIInChI=1S/C30H57NO13/c1-27(2,3)42-23(35)10-13-39-18-30(31-16-21(33)26(38)22(34)17-32,19-40-14-11-24(36)43-28(4,5)6)20-41-15-12-25(37)44-29(7,8)9/h21-22,26,31-34,38H,10-20H2,1-9H3/t21-,22+,26+/m0/s1
InChIKeyXYALMUVYAWUFQI-VVZHRXSXSA-N
XLogP0.63
TPSA199.54 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.78
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,4R)-2,3,4,5-tetrahydroxypentyl]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,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoate (CID 89312282) 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,4R)-2,3,4,5-tetrahydroxypentyl]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,4R)-2,3,4,5-tetrahydroxypentyl]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,4R)-2,3,4,5-tetrahydroxypentyl]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)[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,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoate?
The InChIKey is XYALMUVYAWUFQI-VVZHRXSXSA-N. The full InChI is InChI=1S/C30H57NO13/c1-27(2,3)42-23(35)10-13-39-18-30(31-16-21(33)26(38)22(34)17-32,19-40-14-11-24(36)43-28(4,5)6)20-41-15-12-25(37)44-29(7,8)9/h21-22,26,31-34,38H,10-20H2,1-9H3/t21-,22+,26+/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,4R)-2,3,4,5-tetrahydroxypentyl]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,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoate has a molecular weight of 639.78 g/mol, XLogP of 0.63, 21 rotatable bonds, 5 hydrogen bond donors, and 14 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,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoate is sourced from PubChem (CID 89312282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).