2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid

C13H26N2O3 — CID 54957365

IUPAC2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid
SMILESCCC(CC)NC(=O)CN(CC(=O)O)C(C)CC
InChIInChI=1S/C13H26N2O3/c1-5-10(4)15(9-13(17)18)8-12(16)14-11(6-2)7-3/h10-11H,5-9H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyDEZKATBIAOLXJD-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.48
Rot. Bonds9

About 2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid

2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid (PubChem CID 54957365) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid
PubChem CID54957365
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid
SMILESCCC(CC)NC(=O)CN(CC(=O)O)C(C)CC
InChIInChI=1S/C13H26N2O3/c1-5-10(4)15(9-13(17)18)8-12(16)14-11(6-2)7-3/h10-11H,5-9H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyDEZKATBIAOLXJD-UHFFFAOYSA-N
XLogP1.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid
CID 62825847
2-[2-(dimethylamino)ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid
CID 107426068
2-[butan-2-yl(2-methylpropyl)amino]acetic acid
CID 60835163
2-[butan-2-yl(2-methylidenebutyl)amino]acetic acid
CID 66045977
2-[butan-2-yl-[2-[di(propan-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 54925680
2-[2-(dimethylamino)ethyl-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]amino]acetic acid
CID 107426058
3-methyl-5-oxo-5-(pentan-3-ylamino)pentanoic acid
CID 62966244
2-[butan-2-yl-[2-(4-ethylanilino)-2-oxoethyl]amino]acetic acid
CID 60833576
2-[butan-2-yl-[2-(4-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 60832948
2-[cyclopropylmethyl-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]amino]acetic acid
CID 43656844
2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 60834067
2-[[2-(butan-2-ylamino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63644616

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid (CID 54957365) is 2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid is CCC(CC)NC(=O)CN(CC(=O)O)C(C)CC.
What is the InChIKey of 2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid?
The InChIKey is DEZKATBIAOLXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-10(4)15(9-13(17)18)8-12(16)14-11(6-2)7-3/h10-11H,5-9H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid?
2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid has a molecular weight of 258.36 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 54957365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).