3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid

C13H26N2O3 — CID 62825847

IUPAC3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid
SMILESCCC(CC)NC(=O)CN(CC)C(C)CC(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-11(6-2)14-12(16)9-15(7-3)10(4)8-13(17)18/h10-11H,5-9H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyLVZVTPQNQPBMEJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.48
Rot. Bonds9

About 3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid

3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid (PubChem CID 62825847) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid
PubChem CID62825847
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid
SMILESCCC(CC)NC(=O)CN(CC)C(C)CC(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-11(6-2)14-12(16)9-15(7-3)10(4)8-13(17)18/h10-11H,5-9H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyLVZVTPQNQPBMEJ-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

2-[butan-2-yl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid
CID 54957365
3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62826022
3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]butanoic acid
CID 61449220
3-methyl-5-oxo-5-(pentan-3-ylamino)pentanoic acid
CID 62966244
3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid
CID 62826565
3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid
CID 62827811
3-[2,3-dichloroprop-2-enyl(ethyl)amino]butanoic acid
CID 79173679
3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62827479
3-[ethyl-[3-(ethylamino)-3-oxopropyl]amino]butanoic acid
CID 62827272
2-[2-(dimethylamino)ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid
CID 107426068
3-[ethyl-[4-(methylamino)-4-oxobutyl]amino]butanoic acid
CID 63892314
3-[ethyl-[2-(2-methoxyanilino)-2-oxoethyl]amino]butanoic acid
CID 62827296

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid (CID 62825847) is 3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid is CCC(CC)NC(=O)CN(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid?
The InChIKey is LVZVTPQNQPBMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-11(6-2)14-12(16)9-15(7-3)10(4)8-13(17)18/h10-11H,5-9H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid?
3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic 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 3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid is sourced from PubChem (CID 62825847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).