butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate

C15H21NO4 — CID 6426993

IUPACbutyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
SMILESCCCCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O
InChIInChI=1S/C15H21NO4/c1-3-4-9-20-15(19)14(16-11(2)17)10-12-5-7-13(18)8-6-12/h5-8,14,18H,3-4,9-10H2,1-2H3,(H,16,17)/t14-/m1/s1
InChIKeyCTJGJXAREXCTJW-CQSZACIVSA-N
MW279.34 g/mol
LogP1.78
Rot. Bonds7

About butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate

butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate (PubChem CID 6426993) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namebutyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
PubChem CID6426993
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namebutyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
SMILESCCCCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O
InChIInChI=1S/C15H21NO4/c1-3-4-9-20-15(19)14(16-11(2)17)10-12-5-7-13(18)8-6-12/h5-8,14,18H,3-4,9-10H2,1-2H3,(H,16,17)/t14-/m1/s1
InChIKeyCTJGJXAREXCTJW-CQSZACIVSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 590199
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
butyl (2S)-2-acetamido-3-naphthalen-2-ylpropanoate
CID 102138109
hexyl (2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoate
CID 141493620
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate
CID 141436930
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate (CID 6426993) is butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate is CCCCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O.
What is the InChIKey of butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate?
The InChIKey is CTJGJXAREXCTJW-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-9-20-15(19)14(16-11(2)17)10-12-5-7-13(18)8-6-12/h5-8,14,18H,3-4,9-10H2,1-2H3,(H,16,17)/t14-/m1/s1.
What are the key properties of butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate?
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate has a molecular weight of 279.34 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 6426993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).