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

C11H21NO4 — CID 7010608

IUPAC(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-7(2)8(9(13)14)12(6)10(15)16-11(3,4)5/h7-8H,1-6H3,(H,13,14)/t8-/m0/s1
InChIKeyXPUAXAVJMJDPDH-QMMMGPOBSA-N
MW231.29 g/mol
LogP1.96
Rot. Bonds3

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

(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 7010608) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
PubChem CID7010608
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-7(2)8(9(13)14)12(6)10(15)16-11(3,4)5/h7-8H,1-6H3,(H,13,14)/t8-/m0/s1
InChIKeyXPUAXAVJMJDPDH-QMMMGPOBSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Boc-L-Valine
CID 83693
Boc-DL-valine
CID 270655
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-methylbutanoic acid
CID 637605
(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4-methylpentanoic acid
CID 7010555
2-(((Tert-butoxy)carbonyl)(methyl)amino)propanoic acid
CID 4436857
(2S)-2-(((tert-butoxy)carbonyl)(methyl)amino)propanoic acid
CID 7009590
N-alpha-t-Butyloxycarbonyl-N-alpha-methyl-L-isoleucine
CID 7017970
(2S)-2-(((1,1-Dimethylethoxy)carbonyl)methylamino)butanoic acid
CID 15689337
3-{[(Tert-butoxy)carbonyl](methyl)amino}butanoic acid
CID 19097327
2-(((Tert-butoxy)carbonyl)(methyl)amino)-3-methylpentanoic acid
CID 3348571
tert-Butyl (4S)-4-isopropyl-2,5-dioxo-1,3-oxazolidin-3-carboxylate
CID 11064599
1-(((Tert-butoxy)carbonyl)(methyl)amino)cyclopropane-1-carboxylic acid
CID 14358262

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 7010608) is (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is CC(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The InChIKey is XPUAXAVJMJDPDH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(2)8(9(13)14)12(6)10(15)16-11(3,4)5/h7-8H,1-6H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 7010608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).