3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

C12H23NO4 — CID 3348571

IUPAC3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCCC(C)C(C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-7-8(2)9(10(14)15)13(6)11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,14,15)
InChIKeyHTBIAUMDQYXOFG-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.35
Rot. Bonds4

About 3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (PubChem CID 3348571) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
PubChem CID3348571
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCCC(C)C(C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-7-8(2)9(10(14)15)13(6)11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,14,15)
InChIKeyHTBIAUMDQYXOFG-UHFFFAOYSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-Leucine, N-((1,1-dimethylethoxy)carbonyl)-
CID 83170
tert-Butoxycarbonyl-L-isoleucine
CID 2724762
2-((Tert-butoxycarbonyl)amino)-4-methylpentanoic acid
CID 268473
2-((Tert-butoxycarbonyl)amino)-3-methylpentanoic acid
CID 433623
tert-Butoxycarbonyl-D-leucine
CID 637604
N-Boc-L-Leucine Hydrate
CID 12373896
Boc-DL-leu-OH H2O
CID 16682082
Boc-N-methyl-L-valine
CID 7010608
(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4-methylpentanoic acid
CID 7010555
(2S,3S)-3-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid hydrate
CID 49864702
N-alpha-t-Butyloxycarbonyl-N-alpha-methyl-L-isoleucine
CID 7017970
n,n-Dimethylisoleucine
CID 11768849

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (CID 3348571) is 3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is CCC(C)C(C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The InChIKey is HTBIAUMDQYXOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-7-8(2)9(10(14)15)13(6)11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,14,15).
What are the key properties of 3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is sourced from PubChem (CID 3348571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).