3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid

C14H27NO3 — CID 63834633

IUPAC3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CC(C)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-7-15(9-10(2)13(17)18)12(16)8-11(3)14(4,5)6/h10-11H,7-9H2,1-6H3,(H,17,18)
InChIKeyUIDHMZYDRACELG-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.63
Rot. Bonds6

About 3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid

3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid (PubChem CID 63834633) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid
PubChem CID63834633
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CC(C)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-7-15(9-10(2)13(17)18)12(16)8-11(3)14(4,5)6/h10-11H,7-9H2,1-6H3,(H,17,18)
InChIKeyUIDHMZYDRACELG-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(tert-butylamino)acetyl]-ethylamino]-2-methylpropanoic acid
CID 79257299
3-[(2-aminoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62852267
N-ethyl-N-(3-hydroxypropyl)-3,4,4-trimethylpentanamide
CID 115771733
3-[ethyl-[2-(propan-2-ylamino)acetyl]amino]-2-methylpropanoic acid
CID 62853903
3-[[(2R)-2-amino-3-methylbutanoyl]-ethylamino]-2-methylpropanoic acid
CID 79012580
3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid
CID 115731435
3-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-methylamino]-2-methylpropanoic acid
CID 79386168
3-[6-aminohexanoyl(ethyl)amino]-2-methylpropanoic acid
CID 62852815
3-[ethyl-[ethyl(propan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853195
2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid
CID 87214370
3-[ethyl-[2-(prop-2-enylamino)acetyl]amino]-2-methylpropanoic acid
CID 79278388
2-methyl-3-[2-methylpropyl(propanoyl)amino]propanoic acid
CID 82323302

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid (CID 63834633) is 3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)CC(C)C(C)(C)C.
What is the InChIKey of 3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid?
The InChIKey is UIDHMZYDRACELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-7-15(9-10(2)13(17)18)12(16)8-11(3)14(4,5)6/h10-11H,7-9H2,1-6H3,(H,17,18).
What are the key properties of 3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid?
3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 63834633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).