benzyl 3-amino-4-(2-aminoethylamino)butanoate

C13H21N3O2 — CID 152756849

IUPACbenzyl 3-amino-4-(2-aminoethylamino)butanoate
SMILESNCCNCC(N)CC(=O)OCc1ccccc1
InChIInChI=1S/C13H21N3O2/c14-6-7-16-9-12(15)8-13(17)18-10-11-4-2-1-3-5-11/h1-5,12,16H,6-10,14-15H2
InChIKeyOGDYFFMGHCQHNS-UHFFFAOYSA-N
MW251.33 g/mol
LogP-0.00
Rot. Bonds8

About benzyl 3-amino-4-(2-aminoethylamino)butanoate

benzyl 3-amino-4-(2-aminoethylamino)butanoate (PubChem CID 152756849) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is benzyl 3-amino-4-(2-aminoethylamino)butanoate.

Molecular Properties

Compound Namebenzyl 3-amino-4-(2-aminoethylamino)butanoate
PubChem CID152756849
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namebenzyl 3-amino-4-(2-aminoethylamino)butanoate
SMILESNCCNCC(N)CC(=O)OCc1ccccc1
InChIInChI=1S/C13H21N3O2/c14-6-7-16-9-12(15)8-13(17)18-10-11-4-2-1-3-5-11/h1-5,12,16H,6-10,14-15H2
InChIKeyOGDYFFMGHCQHNS-UHFFFAOYSA-N
XLogP-0.00
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl (3S)-3-amino-4-cyanobutanoate
CID 57089489
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 2-aminoacetate
CID 122130027
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl 4-amino-3-methylpentanoate
CID 174893438
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
benzyl 2-aminoacetate;hydrochloride
CID 11701227
benzyl 2-chloroacetate
CID 8786
benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride
CID 174448804

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-4-(2-aminoethylamino)butanoate?
The IUPAC name of benzyl 3-amino-4-(2-aminoethylamino)butanoate (CID 152756849) is benzyl 3-amino-4-(2-aminoethylamino)butanoate.
What is the SMILES notation for benzyl 3-amino-4-(2-aminoethylamino)butanoate?
The canonical SMILES for benzyl 3-amino-4-(2-aminoethylamino)butanoate is NCCNCC(N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-4-(2-aminoethylamino)butanoate?
The InChIKey is OGDYFFMGHCQHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c14-6-7-16-9-12(15)8-13(17)18-10-11-4-2-1-3-5-11/h1-5,12,16H,6-10,14-15H2.
What are the key properties of benzyl 3-amino-4-(2-aminoethylamino)butanoate?
benzyl 3-amino-4-(2-aminoethylamino)butanoate has a molecular weight of 251.33 g/mol, XLogP of -0.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-4-(2-aminoethylamino)butanoate is sourced from PubChem (CID 152756849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).