benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate

C21H28N2O4 — CID 174613463

IUPACbenzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCCCCCOC(=O)C(N)Cc1ccc(O)cc1.NC(=O)c1ccccc1
InChIInChI=1S/C14H21NO3.C7H7NO/c1-2-3-4-9-18-14(17)13(15)10-11-5-7-12(16)8-6-11;8-7(9)6-4-2-1-3-5-6/h5-8,13,16H,2-4,9-10,15H2,1H3;1-5H,(H2,8,9)
InChIKeyFOGHUPZINZNTRV-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.78
Rot. Bonds8

About benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate

benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 174613463) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namebenzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID174613463
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namebenzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCCCCCOC(=O)C(N)Cc1ccc(O)cc1.NC(=O)c1ccccc1
InChIInChI=1S/C14H21NO3.C7H7NO/c1-2-3-4-9-18-14(17)13(15)10-11-5-7-12(16)8-6-11;8-7(9)6-4-2-1-3-5-6/h5-8,13,16H,2-4,9-10,15H2,1H3;1-5H,(H2,8,9)
InChIKeyFOGHUPZINZNTRV-UHFFFAOYSA-N
XLogP2.78
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.78
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

docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
CID 89183750
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 16720426
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
octyl 2-amino-3-naphthalen-2-ylpropanoate
CID 166069428
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
[(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 170530456
2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide
CID 174626271

Frequently Asked Questions

What is the IUPAC name of benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate (CID 174613463) is benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate is CCCCCOC(=O)C(N)Cc1ccc(O)cc1.NC(=O)c1ccccc1.
What is the InChIKey of benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is FOGHUPZINZNTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.C7H7NO/c1-2-3-4-9-18-14(17)13(15)10-11-5-7-12(16)8-6-11;8-7(9)6-4-2-1-3-5-6/h5-8,13,16H,2-4,9-10,15H2,1H3;1-5H,(H2,8,9).
What are the key properties of benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate?
benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 372.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 174613463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).