2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid

C18H33NO9 — CID 87434108

IUPAC2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
SMILESCC(C)(C)OC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O
InChIInChI=1S/C18H33NO9/c1-18(2,3)28-17(23)19-6-8-25-10-11-26-13-15(20)5-4-7-24-9-12-27-14-16(21)22/h4-14H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyOVLOHGMJXHZSJD-UHFFFAOYSA-N
MW407.46 g/mol
LogP1.01
Rot. Bonds17

About 2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid

2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (PubChem CID 87434108) has the molecular formula C18H33NO9 and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
PubChem CID87434108
Molecular FormulaC18H33NO9
Molecular Weight407.46 g/mol
Exact Mass407.22
IUPAC Name2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
SMILESCC(C)(C)OC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O
InChIInChI=1S/C18H33NO9/c1-18(2,3)28-17(23)19-6-8-25-10-11-26-13-15(20)5-4-7-24-9-12-27-14-16(21)22/h4-14H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyOVLOHGMJXHZSJD-UHFFFAOYSA-N
XLogP1.01
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 11660330
ethane;2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetic acid
CID 142814707
tert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate
CID 158645780
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 51341057
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 75534948
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
2-[2-[2-hydroxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propoxy]ethoxy]acetic acid
CID 166714895
tert-butyl N-[2-(2-hydroxyprop-2-enoxy)ethyl]carbamate
CID 163823990
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 167337700
tert-butyl N-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethyl]carbamate
CID 177120478
tert-butyl N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170538962
2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
CID 152960114

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (CID 87434108) is 2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is CC(C)(C)OC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O.
What is the InChIKey of 2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?
The InChIKey is OVLOHGMJXHZSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO9/c1-18(2,3)28-17(23)19-6-8-25-10-11-26-13-15(20)5-4-7-24-9-12-27-14-16(21)22/h4-14H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?
2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid has a molecular weight of 407.46 g/mol, XLogP of 1.01, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is sourced from PubChem (CID 87434108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).