(2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

C11H21NO5 — CID 86616946

IUPAC(2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCOCC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO5/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-16-5/h8H,6-7H2,1-5H3,(H,13,14)/t8-/m0/s1
InChIKeyTVMGIKFRWCXBMC-QMMMGPOBSA-N
MW247.29 g/mol
LogP1.34
Rot. Bonds5

About (2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

(2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 86616946) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
PubChem CID86616946
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name(2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCOCC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO5/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-16-5/h8H,6-7H2,1-5H3,(H,13,14)/t8-/m0/s1
InChIKeyTVMGIKFRWCXBMC-QMMMGPOBSA-N
XLogP1.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Boc-N-methyl-L-valine
CID 7010608
2-(((Tert-butoxy)carbonyl)(methyl)amino)propanoic acid
CID 4436857
(2S)-2-(((tert-butoxy)carbonyl)(methyl)amino)propanoic acid
CID 7009590
2-(((Tert-butoxy)carbonyl)amino)-4-hydroxybutanoic acid
CID 4118627
(2S)-2-(((tert-butoxy)carbonyl)amino)-4-hydroxybutanoic acid
CID 13066457
(2S)-2-(((1,1-Dimethylethoxy)carbonyl)methylamino)butanoic acid
CID 15689337
2-(4-((Tert-butoxy)carbonyl)morpholin-3-yl)acetic acid
CID 22487663
(S)-2-(tert-Butoxycarbonyl)isoxazolidine-3-carboxylic Acid
CID 67558381
Boc-d-homoserine
CID 13066456
2-(((Tert-butoxy)carbonyl)amino)-4-methoxybutanoic acid
CID 21649618
(S)-N-Boc-3-morpholineacetic acid
CID 25419095
(2R)-2-(((tert-butoxy)carbonyl)(methyl)amino)butanoic acid
CID 58615437

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 86616946) is (2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is COCC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The InChIKey is TVMGIKFRWCXBMC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO5/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-16-5/h8H,6-7H2,1-5H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
(2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 86616946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).