3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C22H41NO11 — CID 170596914

IUPAC3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOC(=O)CC[C@H](C)C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C22H41NO11/c1-19(3-4-21(26)28-2)22(27)23-6-8-30-10-12-32-14-16-34-18-17-33-15-13-31-11-9-29-7-5-20(24)25/h19H,3-18H2,1-2H3,(H,23,27)(H,24,25)/t19-/m0/s1
InChIKeyNYTIIAVWNZQWPI-IBGZPJMESA-N
MW495.57 g/mol
LogP0.27
Rot. Bonds25

About 3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 170596914) has the molecular formula C22H41NO11 and a molecular weight of 495.57 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID170596914
Molecular FormulaC22H41NO11
Molecular Weight495.57 g/mol
Exact Mass495.27
IUPAC Name3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOC(=O)CC[C@H](C)C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C22H41NO11/c1-19(3-4-21(26)28-2)22(27)23-6-8-30-10-12-32-14-16-34-18-17-33-15-13-31-11-9-29-7-5-20(24)25/h19H,3-18H2,1-2H3,(H,23,27)(H,24,25)/t19-/m0/s1
InChIKeyNYTIIAVWNZQWPI-IBGZPJMESA-N
XLogP0.27
TPSA148.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 170596914) is 3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is COC(=O)CC[C@H](C)C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)O.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is NYTIIAVWNZQWPI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H41NO11/c1-19(3-4-21(26)28-2)22(27)23-6-8-30-10-12-32-14-16-34-18-17-33-15-13-31-11-9-29-7-5-20(24)25/h19H,3-18H2,1-2H3,(H,23,27)(H,24,25)/t19-/m0/s1.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 495.57 g/mol, XLogP of 0.27, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 170596914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).