ethyl 2-(5-aminopentylamino)-4-phenylbutanoate

C17H28N2O2 — CID 70340285

IUPACethyl 2-(5-aminopentylamino)-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)NCCCCCN
InChIInChI=1S/C17H28N2O2/c1-2-21-17(20)16(19-14-8-4-7-13-18)12-11-15-9-5-3-6-10-15/h3,5-6,9-10,16,19H,2,4,7-8,11-14,18H2,1H3
InChIKeyMESVXKRERDJAKL-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.27
Rot. Bonds11

About ethyl 2-(5-aminopentylamino)-4-phenylbutanoate

ethyl 2-(5-aminopentylamino)-4-phenylbutanoate (PubChem CID 70340285) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl 2-(5-aminopentylamino)-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-(5-aminopentylamino)-4-phenylbutanoate
PubChem CID70340285
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nameethyl 2-(5-aminopentylamino)-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)NCCCCCN
InChIInChI=1S/C17H28N2O2/c1-2-21-17(20)16(19-14-8-4-7-13-18)12-11-15-9-5-3-6-10-15/h3,5-6,9-10,16,19H,2,4,7-8,11-14,18H2,1H3
InChIKeyMESVXKRERDJAKL-UHFFFAOYSA-N
XLogP2.27
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
(2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 175129810
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
(2S)-6-amino-2-(benzylamino)-N-decylhexanamide
CID 134231394
diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate
CID 20531207
ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881288
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
CID 174808720
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-aminopentylamino)-4-phenylbutanoate?
The IUPAC name of ethyl 2-(5-aminopentylamino)-4-phenylbutanoate (CID 70340285) is ethyl 2-(5-aminopentylamino)-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-(5-aminopentylamino)-4-phenylbutanoate?
The canonical SMILES for ethyl 2-(5-aminopentylamino)-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)NCCCCCN.
What is the InChIKey of ethyl 2-(5-aminopentylamino)-4-phenylbutanoate?
The InChIKey is MESVXKRERDJAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-2-21-17(20)16(19-14-8-4-7-13-18)12-11-15-9-5-3-6-10-15/h3,5-6,9-10,16,19H,2,4,7-8,11-14,18H2,1H3.
What are the key properties of ethyl 2-(5-aminopentylamino)-4-phenylbutanoate?
ethyl 2-(5-aminopentylamino)-4-phenylbutanoate has a molecular weight of 292.42 g/mol, XLogP of 2.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-aminopentylamino)-4-phenylbutanoate is sourced from PubChem (CID 70340285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).