butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate

C18H26N2O5 — CID 590199

IUPACbutyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
SMILESCCCCOC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(C)=O
InChIInChI=1S/C18H26N2O5/c1-4-5-10-25-18(24)12(2)19-17(23)16(20-13(3)21)11-14-6-8-15(22)9-7-14/h6-9,12,16,22H,4-5,10-11H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyKIBAADGNDGISGM-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.29
Rot. Bonds9

About butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate

butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate (PubChem CID 590199) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
PubChem CID590199
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namebutyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
SMILESCCCCOC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(C)=O
InChIInChI=1S/C18H26N2O5/c1-4-5-10-25-18(24)12(2)19-17(23)16(20-13(3)21)11-14-6-8-15(22)9-7-14/h6-9,12,16,22H,4-5,10-11H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyKIBAADGNDGISGM-UHFFFAOYSA-N
XLogP1.29
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.29
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

butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 541920
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 71695731
ethyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 76905411
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 11799695
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 134825829
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 102417733
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10093280

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate?
The IUPAC name of butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate (CID 590199) is butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate.
What is the SMILES notation for butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate?
The canonical SMILES for butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate is CCCCOC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(C)=O.
What is the InChIKey of butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate?
The InChIKey is KIBAADGNDGISGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-4-5-10-25-18(24)12(2)19-17(23)16(20-13(3)21)11-14-6-8-15(22)9-7-14/h6-9,12,16,22H,4-5,10-11H2,1-3H3,(H,19,23)(H,20,21).
What are the key properties of butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate?
butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate has a molecular weight of 350.42 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 590199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).