(3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C10H17NO6 — CID 11021202

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

About (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 11021202) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID11021202
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name(3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO6/c1-10(2,3)17-9(15)11-6(5-7(12)13)8(14)16-4/h6H,5H2,1-4H3,(H,11,15)(H,12,13)/t6-/m0/s1
InChIKeyIWFIVTBTZUCTQH-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

Analyze (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic 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

N2-((tert-Butoxy)carbonyl)-L-asparagine
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
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
CID 10977771
(S)-tert-Butyl 2-((tert-butoxycarbonyl)amino)-4-hydroxybutanoate
CID 11054918

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 11021202) is (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is COC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is IWFIVTBTZUCTQH-LURJTMIESA-N. The full InChI is InChI=1S/C10H17NO6/c1-10(2,3)17-9(15)11-6(5-7(12)13)8(14)16-4/h6H,5H2,1-4H3,(H,11,15)(H,12,13)/t6-/m0/s1.
What are the key properties of (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
(3S)-4-methoxy-3-[(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 (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 11021202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).