(2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid

C16H21NO4 — CID 25158449

IUPAC(2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O)c(CC=C(C)C)c1)C(=O)O
InChIInChI=1S/C16H21NO4/c1-10(2)4-6-13-8-12(5-7-15(13)19)9-14(16(20)21)17-11(3)18/h4-5,7-8,14,19H,6,9H2,1-3H3,(H,17,18)(H,20,21)/t14-/m0/s1
InChIKeyLJFWHSLCSLLNMJ-AWEZNQCLSA-N
MW291.35 g/mol
LogP2.03
Rot. Bonds6

About (2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid

(2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid (PubChem CID 25158449) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
PubChem CID25158449
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O)c(CC=C(C)C)c1)C(=O)O
InChIInChI=1S/C16H21NO4/c1-10(2)4-6-13-8-12(5-7-15(13)19)9-14(16(20)21)17-11(3)18/h4-5,7-8,14,19H,6,9H2,1-3H3,(H,17,18)(H,20,21)/t14-/m0/s1
InChIKeyLJFWHSLCSLLNMJ-AWEZNQCLSA-N
XLogP2.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 75115395
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid
CID 70475803
2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 131837132
2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 19706524
4-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenol
CID 102202688
(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid
CID 15859153
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid
CID 11123649
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid (CID 25158449) is (2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid is CC(=O)N[C@@H](Cc1ccc(O)c(CC=C(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid?
The InChIKey is LJFWHSLCSLLNMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(2)4-6-13-8-12(5-7-15(13)19)9-14(16(20)21)17-11(3)18/h4-5,7-8,14,19H,6,9H2,1-3H3,(H,17,18)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid?
(2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid is sourced from PubChem (CID 25158449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).