3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid

C11H21NO4 — CID 22996654

IUPAC3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-7(2)8(9(13)14)6-12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)
InChIKeyIGJIQZVMCRTQQX-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.87
Rot. Bonds4

About 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid

3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid (PubChem CID 22996654) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
PubChem CID22996654
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-7(2)8(9(13)14)6-12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)
InChIKeyIGJIQZVMCRTQQX-UHFFFAOYSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-((1,1-dimethylethoxy)carbonyl)-beta-alanine
CID 76809
4-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 294894
(3S)-3-(((tert-butoxy)carbonyl)amino)butanoic acid
CID 5706671
Boc-L-beta-homovaline
CID 2761559
3-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 3666467
3-{[(Tert-butoxy)carbonyl]amino}-2,2-dimethylpropanoic acid
CID 11790631
(2S)-3-(((tert-butoxy)carbonyl)amino)-2-methylpropanoic acid
CID 12042484
3-((tert-Butoxycarbonyl)amino)-2-methylpropanoic acid
CID 4192640
(R)-2-(((tert-Butoxycarbonyl)amino)methyl)butanoic acid
CID 12155293
(S)-2-[(Boc-amino)methyl]-3-methylbutyric acid
CID 45933879
(2S)-2-((((tert-butoxy)carbonyl)amino)methyl)butanoic acid
CID 51340352
3-(((Tert-butoxy)carbonyl)amino)-4-methylpentanoic acid
CID 4413769

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid (CID 22996654) is 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid is CC(C)C(CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
The InChIKey is IGJIQZVMCRTQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(2)8(9(13)14)6-12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14).
What are the key properties of 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid is sourced from PubChem (CID 22996654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).