benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate

C14H20N2O4 — CID 10016506

IUPACbenzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
SMILESCOCCNC(=O)C(N)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H20N2O4/c1-19-8-7-16-14(18)12(15)9-13(17)20-10-11-5-3-2-4-6-11/h2-6,12H,7-10,15H2,1H3,(H,16,18)
InChIKeySJZRRULQNOHXKW-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.21
Rot. Bonds8

About benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate

benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate (PubChem CID 10016506) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
PubChem CID10016506
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namebenzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
SMILESCOCCNC(=O)C(N)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H20N2O4/c1-19-8-7-16-14(18)12(15)9-13(17)20-10-11-5-3-2-4-6-11/h2-6,12H,7-10,15H2,1H3,(H,16,18)
InChIKeySJZRRULQNOHXKW-UHFFFAOYSA-N
XLogP0.21
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[3-(2-methoxyethylamino)-3-oxopropyl]-3-phenylpropanamide
CID 103795836
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
(2S)-2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119274169
2-amino-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43153328
2-amino-N-benzyl-5-methoxypentanamide
CID 81081027
benzyl 2-amino-4-methoxybutanoate
CID 62479875
butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 165343799
benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate
CID 67890720
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate
CID 88908893
5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride
CID 159107886

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate?
The IUPAC name of benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate (CID 10016506) is benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate.
What is the SMILES notation for benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate?
The canonical SMILES for benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate is COCCNC(=O)C(N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate?
The InChIKey is SJZRRULQNOHXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-19-8-7-16-14(18)12(15)9-13(17)20-10-11-5-3-2-4-6-11/h2-6,12H,7-10,15H2,1H3,(H,16,18).
What are the key properties of benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate?
benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate has a molecular weight of 280.32 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate is sourced from PubChem (CID 10016506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).