3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid

C14H18N2O5 — CID 64896315

IUPAC3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C14H18N2O5/c1-21-13(19)9-16(8-10-5-3-2-4-6-10)14(20)11(15)7-12(17)18/h2-6,11H,7-9,15H2,1H3,(H,17,18)
InChIKeyHINDHBYKUQMECV-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.01
Rot. Bonds7

About 3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid

3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid (PubChem CID 64896315) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
PubChem CID64896315
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C14H18N2O5/c1-21-13(19)9-16(8-10-5-3-2-4-6-10)14(20)11(15)7-12(17)18/h2-6,11H,7-9,15H2,1H3,(H,17,18)
InChIKeyHINDHBYKUQMECV-UHFFFAOYSA-N
XLogP-0.01
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-aminobutanoyl(benzyl)amino]acetate
CID 54872543
methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
CID 61163965
methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate
CID 11975463
benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate
CID 54423525
ethyl 2-[(2-amino-3-phenylpropanoyl)-benzylamino]acetate
CID 22721819
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
2-[(2-amino-4-methylpentanoyl)-benzylamino]acetic acid
CID 70469466
3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 70081456
2-amino-N-benzyl-N-ethylbutanediamide
CID 54928160
3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid
CID 64895138
methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate
CID 64676721
methyl 2-[(2-amino-2-ethylbutanoyl)-benzylamino]acetate
CID 79812574

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid (CID 64896315) is 3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid is COC(=O)CN(Cc1ccccc1)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid?
The InChIKey is HINDHBYKUQMECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-13(19)9-16(8-10-5-3-2-4-6-10)14(20)11(15)7-12(17)18/h2-6,11H,7-9,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid?
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64896315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).