2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid

C20H37NO6 — CID 129286239

IUPAC2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid
SMILESCCCCCOC(=O)CCCN(CCCC(=O)OCCCCC)CC(=O)O
InChIInChI=1S/C20H37NO6/c1-3-5-7-15-26-19(24)11-9-13-21(17-18(22)23)14-10-12-20(25)27-16-8-6-4-2/h3-17H2,1-2H3,(H,22,23)
InChIKeyBHWUQFFAFCISDM-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.40
Rot. Bonds18

About 2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid

2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid (PubChem CID 129286239) has the molecular formula C20H37NO6 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid.

Molecular Properties

Compound Name2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid
PubChem CID129286239
Molecular FormulaC20H37NO6
Molecular Weight387.52 g/mol
Exact Mass387.26
IUPAC Name2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid
SMILESCCCCCOC(=O)CCCN(CCCC(=O)OCCCCC)CC(=O)O
InChIInChI=1S/C20H37NO6/c1-3-5-7-15-26-19(24)11-9-13-21(17-18(22)23)14-10-12-20(25)27-16-8-6-4-2/h3-17H2,1-2H3,(H,22,23)
InChIKeyBHWUQFFAFCISDM-UHFFFAOYSA-N
XLogP3.40
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
pentyl hexanoate
CID 10886
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[3-aminopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151483437
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate
CID 129286608
8-(10-nonanoyloxydecanoyloxy)octanoic acid
CID 173430215
didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid)
CID 159854583
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid?
The IUPAC name of 2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid (CID 129286239) is 2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid.
What is the SMILES notation for 2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid?
The canonical SMILES for 2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid is CCCCCOC(=O)CCCN(CCCC(=O)OCCCCC)CC(=O)O.
What is the InChIKey of 2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid?
The InChIKey is BHWUQFFAFCISDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO6/c1-3-5-7-15-26-19(24)11-9-13-21(17-18(22)23)14-10-12-20(25)27-16-8-6-4-2/h3-17H2,1-2H3,(H,22,23).
What are the key properties of 2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid?
2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid has a molecular weight of 387.52 g/mol, XLogP of 3.40, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid is sourced from PubChem (CID 129286239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).