3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid

C16H23NO4 — CID 82224458

IUPAC3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid
SMILESCc1cc(C)c(CCCC(=O)NC(CO)C(=O)O)c(C)c1
InChIInChI=1S/C16H23NO4/c1-10-7-11(2)13(12(3)8-10)5-4-6-15(19)17-14(9-18)16(20)21/h7-8,14,18H,4-6,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyOXUOSJALYXKGET-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.50
Rot. Bonds7

About 3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid

3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid (PubChem CID 82224458) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid
PubChem CID82224458
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid
SMILESCc1cc(C)c(CCCC(=O)NC(CO)C(=O)O)c(C)c1
InChIInChI=1S/C16H23NO4/c1-10-7-11(2)13(12(3)8-10)5-4-6-15(19)17-14(9-18)16(20)21/h7-8,14,18H,4-6,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyOXUOSJALYXKGET-UHFFFAOYSA-N
XLogP1.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid
CID 82224311
(2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 61181326
2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid
CID 54847012
(2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid
CID 80750754
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237
6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid
CID 94966889
(2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 141280182
3-hydroxy-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61157375
(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid
CID 61152444
(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid
CID 61151903
(2S)-3-hydroxy-2-(4-methylpentanoylamino)propanoic acid
CID 28778534

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid (CID 82224458) is 3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid is Cc1cc(C)c(CCCC(=O)NC(CO)C(=O)O)c(C)c1.
What is the InChIKey of 3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid?
The InChIKey is OXUOSJALYXKGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10-7-11(2)13(12(3)8-10)5-4-6-15(19)17-14(9-18)16(20)21/h7-8,14,18H,4-6,9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid?
3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid is sourced from PubChem (CID 82224458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).