2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid

C20H29NO5 — CID 67949353

IUPAC2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(OC(=O)C(C)(C)CC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C20H29NO5/c1-13(22)21-16(17(23)24)11-14-7-9-15(10-8-14)26-18(25)20(5,6)12-19(2,3)4/h7-10,16H,11-12H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyKMONKPPEVHVRGP-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.19
Rot. Bonds7

About 2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid

2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid (PubChem CID 67949353) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid
PubChem CID67949353
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(OC(=O)C(C)(C)CC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C20H29NO5/c1-13(22)21-16(17(23)24)11-14-7-9-15(10-8-14)26-18(25)20(5,6)12-19(2,3)4/h7-10,16H,11-12H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyKMONKPPEVHVRGP-UHFFFAOYSA-N
XLogP3.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid
CID 154730946
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid
CID 89387929
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
CID 70050979
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
2-(methoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 174445019
2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid
CID 67729840

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid (CID 67949353) is 2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid is CC(=O)NC(Cc1ccc(OC(=O)C(C)(C)CC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid?
The InChIKey is KMONKPPEVHVRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-13(22)21-16(17(23)24)11-14-7-9-15(10-8-14)26-18(25)20(5,6)12-19(2,3)4/h7-10,16H,11-12H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid?
2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid has a molecular weight of 363.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 67949353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).