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

C12H23NO3 — CID 119187457

IUPAC2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid
SMILESCCC(CC(=O)NC(C)(C)C(=O)O)C(C)C
InChIInChI=1S/C12H23NO3/c1-6-9(8(2)3)7-10(14)13-12(4,5)11(15)16/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyDTBRCNIIYBYYDO-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.04
Rot. Bonds6

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

2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid (PubChem CID 119187457) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid
PubChem CID119187457
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid
SMILESCCC(CC(=O)NC(C)(C)C(=O)O)C(C)C
InChIInChI=1S/C12H23NO3/c1-6-9(8(2)3)7-10(14)13-12(4,5)11(15)16/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyDTBRCNIIYBYYDO-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid (CID 119187457) is 2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid is CCC(CC(=O)NC(C)(C)C(=O)O)C(C)C.
What is the InChIKey of 2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid?
The InChIKey is DTBRCNIIYBYYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-9(8(2)3)7-10(14)13-12(4,5)11(15)16/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid?
2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119187457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).