3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid

C13H26N2O3 — CID 61010363

IUPAC3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(C)C(=O)NCCC(C)C
InChIInChI=1S/C13H26N2O3/c1-5-15(9-7-12(16)17)11(4)13(18)14-8-6-10(2)3/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyRVLHKBUCOURJOB-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.33
Rot. Bonds9

About 3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid

3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid (PubChem CID 61010363) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid
PubChem CID61010363
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(C)C(=O)NCCC(C)C
InChIInChI=1S/C13H26N2O3/c1-5-15(9-7-12(16)17)11(4)13(18)14-8-6-10(2)3/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyRVLHKBUCOURJOB-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 54900395
2-[(3-amino-2-methylpropyl)-ethylamino]-N-(3-methylbutyl)propanamide
CID 54987708
3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329294
3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid
CID 61010078
2-[ethyl(2-hydroxyethyl)amino]-N-(2-methylpropyl)propanamide
CID 60686188
3-[3-methylbutyl(propan-2-yl)amino]propanoic acid
CID 60840337
3-[2-methylpropyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329289
2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-N-(3-methylbutyl)propanamide
CID 107494666
2-[ethyl(3-methylbutylcarbamoyl)amino]acetic acid
CID 61184764
3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid
CID 62853681
2-[2-aminoethyl(pentan-3-yl)amino]-N-(3-methylbutyl)propanamide
CID 63762461
3-[ethyl-[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]propanoic acid
CID 82326722

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid (CID 61010363) is 3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid is CCN(CCC(=O)O)C(C)C(=O)NCCC(C)C.
What is the InChIKey of 3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid?
The InChIKey is RVLHKBUCOURJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-15(9-7-12(16)17)11(4)13(18)14-8-6-10(2)3/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid?
3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 61010363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).