(S)-Methyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate

C10H18N2O5 — CID 15075054

IUPACmethyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)OC
InChIInChI=1S/C10H18N2O5/c1-10(2,3)17-9(15)12-6(5-7(11)13)8(14)16-4/h6H,5H2,1-4H3,(H2,11,13)(H,12,15)/t6-/m0/s1
InChIKeyWBCWYEJCFYVRMG-LURJTMIESA-N
MW246.26 g/mol
LogP-0.30
Rot. Bonds7

About (S)-Methyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate

(S)-Methyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate (PubChem CID 15075054) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(S)-Methyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate
PubChem CID15075054
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Namemethyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)OC
InChIInChI=1S/C10H18N2O5/c1-10(2,3)17-9(15)12-6(5-7(11)13)8(14)16-4/h6H,5H2,1-4H3,(H2,11,13)(H,12,15)/t6-/m0/s1
InChIKeyWBCWYEJCFYVRMG-LURJTMIESA-N
XLogP-0.30
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity308

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N2-((tert-Butoxy)carbonyl)-L-asparagine
CID 82035
2-{[(Tert-butoxy)carbonyl]amino}-3-carbamoylpropanoic acid
CID 290776
Ethyl 2-({4-amino-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoyl}amino)acetate
CID 2819985
Boc-D-asparagine
CID 1623168
2-(4-ethyl-6,6-dimethyl-2-oxomorpholin-3-yl)-N-propylacetamide
CID 53244979
N-ethyl-2-(4-ethyl-6,6-dimethyl-2-oxomorpholin-3-yl)acetamide
CID 53245042
(2S)-2,4-bis({[(tert-butoxy)carbonyl]amino})butanoic acid
CID 7015751
(2S)-4-amino-2-(((tert-butoxy)carbonyl)amino)butanoic acid
CID 7019666
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-oxo-4-(pyrrolidin-1-yl)butanoicacid
CID 9994149
methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoate
CID 13370360
Butanoic acid, 4-(dimethylamino)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (2S)-
CID 59166454
methyl (2S)-2-acetamido-4-amino-4-oxobutanoate
CID 2825899

Frequently Asked Questions

What is the IUPAC name of (S)-Methyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate?
The IUPAC name of (S)-Methyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate (CID 15075054) is methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for (S)-Methyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate?
The canonical SMILES for (S)-Methyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)OC.
What is the InChIKey of (S)-Methyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate?
The InChIKey is WBCWYEJCFYVRMG-LURJTMIESA-N. The full InChI is InChI=1S/C10H18N2O5/c1-10(2,3)17-9(15)12-6(5-7(11)13)8(14)16-4/h6H,5H2,1-4H3,(H2,11,13)(H,12,15)/t6-/m0/s1.
What are the key properties of (S)-Methyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate?
(S)-Methyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate has a molecular weight of 246.26 g/mol, XLogP of -0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-Methyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate is sourced from PubChem (CID 15075054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).