4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid

C13H26N2O3 — CID 55005699

IUPAC4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid
SMILESCC(C)N(C(=O)CN(C)CCCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-10(2)15(11(3)4)12(16)9-14(5)8-6-7-13(17)18/h10-11H,6-9H2,1-5H3,(H,17,18)
InChIKeyZWKGSKGNRLHUEZ-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.43
Rot. Bonds8

About 4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid

4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid (PubChem CID 55005699) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid
PubChem CID55005699
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid
SMILESCC(C)N(C(=O)CN(C)CCCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-10(2)15(11(3)4)12(16)9-14(5)8-6-7-13(17)18/h10-11H,6-9H2,1-5H3,(H,17,18)
InChIKeyZWKGSKGNRLHUEZ-UHFFFAOYSA-N
XLogP1.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60988088
2-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442430
3-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986775
2-(dimethylamino)-N,N-di(propan-2-yl)acetamide
CID 15050138
4-[[2-(ethoxycarbonylamino)-2-oxoethyl]-methylamino]butanoic acid
CID 55005595
4-[methyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]butanoic acid
CID 55005840
3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911794
4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid
CID 55006561
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
4-[2-fluoroethyl(methyl)amino]butanoic acid
CID 80694935
4-[hydroxy(methyl)amino]butanoic acid
CID 130868262
3-[carboxymethyl(methyl)amino]propanoic acid
CID 54557646

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid (CID 55005699) is 4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid is CC(C)N(C(=O)CN(C)CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid?
The InChIKey is ZWKGSKGNRLHUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-10(2)15(11(3)4)12(16)9-14(5)8-6-7-13(17)18/h10-11H,6-9H2,1-5H3,(H,17,18).
What are the key properties of 4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid?
4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]butanoic acid is sourced from PubChem (CID 55005699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).