benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate

C15H20N2O4 — CID 174782020

IUPACbenzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate
SMILESCCNC(=O)CC(C=O)C(N)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4/c1-2-17-13(19)8-12(9-18)14(16)15(20)21-10-11-6-4-3-5-7-11/h3-7,9,12,14H,2,8,10,16H2,1H3,(H,17,19)
InChIKeyKKBKCJWMVZEBLS-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.40
Rot. Bonds8

About benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate

benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate (PubChem CID 174782020) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate
PubChem CID174782020
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namebenzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate
SMILESCCNC(=O)CC(C=O)C(N)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4/c1-2-17-13(19)8-12(9-18)14(16)15(20)21-10-11-6-4-3-5-7-11/h3-7,9,12,14H,2,8,10,16H2,1H3,(H,17,19)
InChIKeyKKBKCJWMVZEBLS-UHFFFAOYSA-N
XLogP0.40
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-amino-5-(ethylamino)-5-oxopentanoate
CID 141344098
benzyl (2S)-2-amino-3-ethylpentanoate
CID 139415997
benzyl 2-amino-3-hydroxypentanoate
CID 68991672
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
CID 67782455
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl 2-formylpentanoate
CID 173416593
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
dibenzyl 2-amino-3-hydroxypentanedioate
CID 150974929
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate?
The IUPAC name of benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate (CID 174782020) is benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate.
What is the SMILES notation for benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate?
The canonical SMILES for benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate is CCNC(=O)CC(C=O)C(N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate?
The InChIKey is KKBKCJWMVZEBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-17-13(19)8-12(9-18)14(16)15(20)21-10-11-6-4-3-5-7-11/h3-7,9,12,14H,2,8,10,16H2,1H3,(H,17,19).
What are the key properties of benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate?
benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate has a molecular weight of 292.33 g/mol, XLogP of 0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate is sourced from PubChem (CID 174782020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).