2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid

C38H75N3O4 — CID 138501386

IUPAC2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CN(CC(=O)O)CC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C38H75N3O4/c1-9-17-21-32(13-5)25-40(26-33(14-6)22-18-10-2)36(42)29-39(31-38(44)45)30-37(43)41(27-34(15-7)23-19-11-3)28-35(16-8)24-20-12-4/h32-35H,9-31H2,1-8H3,(H,44,45)
InChIKeyNBOKVDSITPLUTK-UHFFFAOYSA-N
MW638.04 g/mol
LogP8.90
Rot. Bonds30

About 2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid

2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid (PubChem CID 138501386) has the molecular formula C38H75N3O4 and a molecular weight of 638.04 g/mol. Its IUPAC name is 2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid
PubChem CID138501386
Molecular FormulaC38H75N3O4
Molecular Weight638.04 g/mol
Exact Mass637.58
IUPAC Name2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CN(CC(=O)O)CC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C38H75N3O4/c1-9-17-21-32(13-5)25-40(26-33(14-6)22-18-10-2)36(42)29-39(31-38(44)45)30-37(43)41(27-34(15-7)23-19-11-3)28-35(16-8)24-20-12-4/h32-35H,9-31H2,1-8H3,(H,44,45)
InChIKeyNBOKVDSITPLUTK-UHFFFAOYSA-N
XLogP8.90
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.04
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide
CID 20752277
2-chloro-N,N-bis[(2R)-2-ethylhexyl]acetamide
CID 129361637
N,N-bis[(2R)-2-ethylhexyl]-2-[2-[[(2S)-2-ethylhexyl]-[(2R)-2-ethylhexyl]amino]-2-oxoethoxy]acetamide
CID 125400279
bis(2-ethylhexyl)carbamothioic S-acid
CID 25087104
2-[bis[2-(2-ethylhexylamino)ethyl]amino]acetic acid
CID 139906477
2,2-diethyl-N,N,N',N'-tetrakis(2-ethylhexyl)propanediamide
CID 20752249
2-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63645438
2-[bis[2-(dipropylamino)-2-oxoethyl]amino]acetic acid
CID 138501380
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 10278870
propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
CID 91717811
2-ethyl-N,N-bis(2-ethylhexyl)hexan-1-amine;hydrochloride
CID 23468552
[bis(2-ethylhexyl)amino]carbamic acid
CID 174534036

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid (CID 138501386) is 2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid is CCCCC(CC)CN(CC(CC)CCCC)C(=O)CN(CC(=O)O)CC(=O)N(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of 2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid?
The InChIKey is NBOKVDSITPLUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75N3O4/c1-9-17-21-32(13-5)25-40(26-33(14-6)22-18-10-2)36(42)29-39(31-38(44)45)30-37(43)41(27-34(15-7)23-19-11-3)28-35(16-8)24-20-12-4/h32-35H,9-31H2,1-8H3,(H,44,45).
What are the key properties of 2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid?
2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid has a molecular weight of 638.04 g/mol, XLogP of 8.90, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 138501386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).