benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate

C26H29NO4 — CID 67648330

IUPACbenzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate
SMILESNC(CCCCCOc1ccc(Oc2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H29NO4/c27-25(26(28)30-20-21-10-4-1-5-11-21)14-8-3-9-19-29-22-15-17-24(18-16-22)31-23-12-6-2-7-13-23/h1-2,4-7,10-13,15-18,25H,3,8-9,14,19-20,27H2
InChIKeyCSCNSVSTTQVKIT-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.49
Rot. Bonds12

About benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate

benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate (PubChem CID 67648330) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate.

Molecular Properties

Compound Namebenzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate
PubChem CID67648330
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Namebenzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate
SMILESNC(CCCCCOc1ccc(Oc2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H29NO4/c27-25(26(28)30-20-21-10-4-1-5-11-21)14-8-3-9-19-29-22-15-17-24(18-16-22)31-23-12-6-2-7-13-23/h1-2,4-7,10-13,15-18,25H,3,8-9,14,19-20,27H2
InChIKeyCSCNSVSTTQVKIT-UHFFFAOYSA-N
XLogP5.49
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-amino-4-phenoxybutanoate
CID 174617727
benzyl 2-acetyl-7-phenoxyheptanoate
CID 18370148
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 16720426
benzyl 2-amino-4-methoxybutanoate
CID 62479875
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
benzyl 2-amino-4-bromobutanoate
CID 18467389
benzyl 2-amino-4-iodobutanoate
CID 141050594
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate?
The IUPAC name of benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate (CID 67648330) is benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate.
What is the SMILES notation for benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate?
The canonical SMILES for benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate is NC(CCCCCOc1ccc(Oc2ccccc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate?
The InChIKey is CSCNSVSTTQVKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c27-25(26(28)30-20-21-10-4-1-5-11-21)14-8-3-9-19-29-22-15-17-24(18-16-22)31-23-12-6-2-7-13-23/h1-2,4-7,10-13,15-18,25H,3,8-9,14,19-20,27H2.
What are the key properties of benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate?
benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate has a molecular weight of 419.52 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate is sourced from PubChem (CID 67648330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).