3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid

C14H28N2O3 — CID 62853681

IUPAC3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid
SMILESCCCCCNC(=O)C(C)N(CC)CC(C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-5-7-8-9-15-13(17)12(4)16(6-2)10-11(3)14(18)19/h11-12H,5-10H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyAFBYZUBUDOERCH-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.72
Rot. Bonds10

About 3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid

3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid (PubChem CID 62853681) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid
PubChem CID62853681
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid
SMILESCCCCCNC(=O)C(C)N(CC)CC(C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-5-7-8-9-15-13(17)12(4)16(6-2)10-11(3)14(18)19/h11-12H,5-10H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyAFBYZUBUDOERCH-UHFFFAOYSA-N
XLogP1.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide
CID 54987379
3-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid
CID 62853862
3-[ethyl-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid
CID 62851344
3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid
CID 62853683
3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid
CID 62851345
2-[butyl(2-hydroxyethyl)amino]-N-pentylpropanamide
CID 62016391
2-(dimethylamino)-N-octadecylpropanamide
CID 161206779
2-methyl-6-[[1-oxo-1-(pentylamino)propan-2-yl]amino]heptanoic acid
CID 65289301
3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
CID 82329356
2-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 54900395
2-methyl-N-nonyldecanamide
CID 141429494
2-[ethyl(pyrrolidin-2-ylmethyl)amino]-N-pentylpropanamide
CID 106615376

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid (CID 62853681) is 3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid is CCCCCNC(=O)C(C)N(CC)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid?
The InChIKey is AFBYZUBUDOERCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-5-7-8-9-15-13(17)12(4)16(6-2)10-11(3)14(18)19/h11-12H,5-10H2,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid?
3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[1-oxo-1-(pentylamino)propan-2-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62853681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).