2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid

C12H24N2O3 — CID 79257118

IUPAC2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CNC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)6-9(11(16)17)14-10(15)7-13-12(3,4)5/h8-9,13H,6-7H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyKBNAVUGRTFYATO-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.99
Rot. Bonds6

About 2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid

2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid (PubChem CID 79257118) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid
PubChem CID79257118
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CNC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)6-9(11(16)17)14-10(15)7-13-12(3,4)5/h8-9,13H,6-7H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyKBNAVUGRTFYATO-UHFFFAOYSA-N
XLogP0.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid (CID 79257118) is 2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CNC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is KBNAVUGRTFYATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(2)6-9(11(16)17)14-10(15)7-13-12(3,4)5/h8-9,13H,6-7H2,1-5H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid?
2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylamino)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 79257118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).