(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C10H17NO6 — CID 10977771

IUPAC(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO6/c1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)/t6-/m0/s1
InChIKeyWFPSMPYVXFVVFA-LURJTMIESA-N
MW247.25 g/mol
LogP0.53
Rot. Bonds4

About (2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 10977771) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID10977771
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO6/c1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)/t6-/m0/s1
InChIKeyWFPSMPYVXFVVFA-LURJTMIESA-N
XLogP0.53
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 82035
Boc-L-Valine
CID 83693
N-(tert-butoxycarbonyl)-L-aspartic acid
CID 99718
Boc-DL-valine
CID 270655
2-{[(Tert-butoxy)carbonyl]amino}-3-carbamoylpropanoic acid
CID 290776
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-methylbutanoic acid
CID 637605
2-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 333522
Boc-D-asparagine
CID 1623168
(3S)-3-(((tert-butoxy)carbonyl)amino)butanoic acid
CID 5706671
3-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 3666467
(S)-tert-Butyl 2-((tert-butoxycarbonyl)amino)-4-hydroxybutanoate
CID 11054918
(S)-3-((tert-Butoxycarbonyl)amino)-5-fluoro-4-oxopentanoic acid
CID 10131156

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 10977771) is (2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is WFPSMPYVXFVVFA-LURJTMIESA-N. The full InChI is InChI=1S/C10H17NO6/c1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 10977771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).