2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid

C17H35NO4 — CID 163524950

IUPAC2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid
SMILESCCC(C)(CCCOC(CC)(CC)CCN)COCC(=O)O
InChIInChI=1S/C17H35NO4/c1-5-16(4,14-21-13-15(19)20)9-8-12-22-17(6-2,7-3)10-11-18/h5-14,18H2,1-4H3,(H,19,20)
InChIKeyDNYNUNPJCBUGFV-UHFFFAOYSA-N
MW317.47 g/mol
LogP3.21
Rot. Bonds14

About 2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid

2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid (PubChem CID 163524950) has the molecular formula C17H35NO4 and a molecular weight of 317.47 g/mol. Its IUPAC name is 2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid.

Molecular Properties

Compound Name2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid
PubChem CID163524950
Molecular FormulaC17H35NO4
Molecular Weight317.47 g/mol
Exact Mass317.26
IUPAC Name2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid
SMILESCCC(C)(CCCOC(CC)(CC)CCN)COCC(=O)O
InChIInChI=1S/C17H35NO4/c1-5-16(4,14-21-13-15(19)20)9-8-12-22-17(6-2,7-3)10-11-18/h5-14,18H2,1-4H3,(H,19,20)
InChIKeyDNYNUNPJCBUGFV-UHFFFAOYSA-N
XLogP3.21
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetic acid
CID 167072138
2-[3-(carboxymethoxy)-2-(carboxymethoxymethyl)-2-methylpropoxy]acetic acid;molecular hydrogen
CID 157307549
2-(2-methyl-2-propoxypropoxy)acetic acid
CID 57089609
2-(3-ethyl-1-methoxypentan-3-yl)oxyacetic acid
CID 88952323
2-[2-[[2-[3-(2-aminoethoxy)-3-methylbutoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetic acid
CID 89044576
(2-ethyl-2-methylhexyl) acetate
CID 90020501
2-[3-(2-amino-2-methylpropoxy)-3-methylbutoxy]acetic acid
CID 160561756
2-[2-[(3-amino-2,2-dimethylpropanoyl)amino]ethoxy]acetic acid
CID 115426845
2-[3-(carboxymethoxy)-2,2-bis(carboxymethoxymethyl)propoxy]acetic acid
CID 12729088
2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate
CID 159178316
2-[2-[[2-(3-amino-3-methylbutoxy)-2-methylpropyl]amino]-2-oxoethoxy]acetic acid
CID 176675274
2-(aminomethyl)-2-ethyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 106487383

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid?
The IUPAC name of 2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid (CID 163524950) is 2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid.
What is the SMILES notation for 2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid?
The canonical SMILES for 2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid is CCC(C)(CCCOC(CC)(CC)CCN)COCC(=O)O.
What is the InChIKey of 2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid?
The InChIKey is DNYNUNPJCBUGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO4/c1-5-16(4,14-21-13-15(19)20)9-8-12-22-17(6-2,7-3)10-11-18/h5-14,18H2,1-4H3,(H,19,20).
What are the key properties of 2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid?
2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid has a molecular weight of 317.47 g/mol, XLogP of 3.21, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-amino-3-ethylpentan-3-yl)oxy-2-ethyl-2-methylpentoxy]acetic acid is sourced from PubChem (CID 163524950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).