ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate

C23H36N2O5 — CID 22951728

IUPACethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate
SMILESCCCCCNC(=O)C(Cc1ccc(OC(C)C)cc1)C(=O)NCCC(=O)OCC
InChIInChI=1S/C23H36N2O5/c1-5-7-8-14-24-22(27)20(23(28)25-15-13-21(26)29-6-2)16-18-9-11-19(12-10-18)30-17(3)4/h9-12,17,20H,5-8,13-16H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyHEWZIWUDTUOMGO-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.01
Rot. Bonds14

About ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate

ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate (PubChem CID 22951728) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate
PubChem CID22951728
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Nameethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate
SMILESCCCCCNC(=O)C(Cc1ccc(OC(C)C)cc1)C(=O)NCCC(=O)OCC
InChIInChI=1S/C23H36N2O5/c1-5-7-8-14-24-22(27)20(23(28)25-15-13-21(26)29-6-2)16-18-9-11-19(12-10-18)30-17(3)4/h9-12,17,20H,5-8,13-16H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyHEWZIWUDTUOMGO-UHFFFAOYSA-N
XLogP3.01
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide
CID 22951626
ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate
CID 174660522
2-[4-(2-hydroxypropyl)phenoxy]-N-pentylpropanamide
CID 115495866
tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
CID 167327234
N-heptyl-4-propan-2-yloxybenzamide
CID 4951873
N-[(4-propan-2-yloxyphenyl)methyl]tetradecanamide
CID 54792167
N-butyl-2-[4-(2-hydroxypropyl)phenoxy]propanamide
CID 115495782
2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid
CID 59878907
ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate
CID 24727573
2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10929612
ethyl 3-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119281055
2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate (CID 22951728) is ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate is CCCCCNC(=O)C(Cc1ccc(OC(C)C)cc1)C(=O)NCCC(=O)OCC.
What is the InChIKey of ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate?
The InChIKey is HEWZIWUDTUOMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-5-7-8-14-24-22(27)20(23(28)25-15-13-21(26)29-6-2)16-18-9-11-19(12-10-18)30-17(3)4/h9-12,17,20H,5-8,13-16H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate?
ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate has a molecular weight of 420.55 g/mol, XLogP of 3.01, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-oxo-3-(pentylamino)-2-[(4-propan-2-yloxyphenyl)methyl]propanoyl]amino]propanoate is sourced from PubChem (CID 22951728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).