2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid

C13H26N2O3 — CID 115430382

IUPAC2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid
SMILESCCNCC(C)C(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-13(6-2,12(17)18)9-15-11(16)10(4)8-14-7-3/h10,14H,5-9H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyPMLAYJBWMMAMHL-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.24
Rot. Bonds9

About 2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid

2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid (PubChem CID 115430382) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid
PubChem CID115430382
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid
SMILESCCNCC(C)C(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-13(6-2,12(17)18)9-15-11(16)10(4)8-14-7-3/h10,14H,5-9H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyPMLAYJBWMMAMHL-UHFFFAOYSA-N
XLogP1.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydroxy-2-methylpropyl)-3-(ethylamino)-2-methylpropanamide
CID 66185352
3-(ethylamino)-2-methyl-N-(2-methylpropyl)propanamide
CID 62853586
2-ethyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]butanoic acid
CID 120688863
2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid
CID 113308619
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798571
4-[[3-(ethylamino)-2-methylpropanoyl]amino]-2-hydroxybutanoic acid
CID 107836168
3-(ethylamino)-N-[2-[ethyl(methyl)amino]ethyl]-2-methylpropanamide
CID 62838043
3-(ethylamino)-2-methyl-N-(2-prop-2-enylsulfanylethyl)propanamide
CID 106427513
2-ethyl-2-[[(2-propan-2-yloxyacetyl)amino]methyl]butanoic acid
CID 112555185
3-(ethylamino)-2-methyl-N-propan-2-ylpropanamide
CID 62853402
4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 62838380
2-[[(2-aminoacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115430301

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid (CID 115430382) is 2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid is CCNCC(C)C(=O)NCC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid?
The InChIKey is PMLAYJBWMMAMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-13(6-2,12(17)18)9-15-11(16)10(4)8-14-7-3/h10,14H,5-9H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid?
2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 115430382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).