methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

C13H16N2O5 — CID 11076827

IUPACmethyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)CC(NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C13H16N2O5/c1-19-11(16)7-10(12(14)17)15-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,14,17)(H,15,18)
InChIKeyMIYFFPQOLUXZCQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.33
Rot. Bonds6

About methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 11076827) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID11076827
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)CC(NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C13H16N2O5/c1-19-11(16)7-10(12(14)17)15-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,14,17)(H,15,18)
InChIKeyMIYFFPQOLUXZCQ-UHFFFAOYSA-N
XLogP0.33
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 122580688
methyl (3R)-4-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methoxy-1,4-dioxobutan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-3-[[(2R)-4-methoxy-2-[[(2R)-4-methoxy-2-[[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 124918997
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
CID 130155607
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53448599
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (CID 11076827) is methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)CC(NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is MIYFFPQOLUXZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-19-11(16)7-10(12(14)17)15-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,14,17)(H,15,18).
What are the key properties of methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 280.28 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 11076827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).