ethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate

C17H26N2O2 — CID 174650285

IUPACethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate
SMILES[H]/N=C(\CCC)Cc1cccc(CC[C@H](N)C(=O)OCC)c1
InChIInChI=1S/C17H26N2O2/c1-3-6-15(18)12-14-8-5-7-13(11-14)9-10-16(19)17(20)21-4-2/h5,7-8,11,16,18H,3-4,6,9-10,12,19H2,1-2H3/b18-15+/t16-/m0/s1
InChIKeyXYQLCVBSTDJZDC-XIGQLOAZSA-N
MW290.41 g/mol
LogP2.87
Rot. Bonds9

About ethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate

ethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate (PubChem CID 174650285) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate
PubChem CID174650285
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate
SMILES[H]/N=C(\CCC)Cc1cccc(CC[C@H](N)C(=O)OCC)c1
InChIInChI=1S/C17H26N2O2/c1-3-6-15(18)12-14-8-5-7-13(11-14)9-10-16(19)17(20)21-4-2/h5,7-8,11,16,18H,3-4,6,9-10,12,19H2,1-2H3/b18-15+/t16-/m0/s1
InChIKeyXYQLCVBSTDJZDC-XIGQLOAZSA-N
XLogP2.87
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-(2-iminopentyl)phenyl]methanamine
CID 174650282
ethyl 2-amino-3-(3-propylphenyl)propanoate;hydrochloride
CID 135364891
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
ethyl 4-(3-bromophenyl)-3-iminobutanoate
CID 91157690
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate
CID 54017853
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
octyl 2-amino-4-phenylbutanoate
CID 3071082
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate
CID 170976296

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate?
The IUPAC name of ethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate (CID 174650285) is ethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate.
What is the SMILES notation for ethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate?
The canonical SMILES for ethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate is [H]/N=C(\CCC)Cc1cccc(CC[C@H](N)C(=O)OCC)c1.
What is the InChIKey of ethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate?
The InChIKey is XYQLCVBSTDJZDC-XIGQLOAZSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-6-15(18)12-14-8-5-7-13(11-14)9-10-16(19)17(20)21-4-2/h5,7-8,11,16,18H,3-4,6,9-10,12,19H2,1-2H3/b18-15+/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate?
ethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate has a molecular weight of 290.41 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-4-[3-(2-iminopentyl)phenyl]butanoate is sourced from PubChem (CID 174650285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).