2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid

C15H21NO4 — CID 82224311

IUPAC2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid
SMILESCCc1ccc(CCCC(=O)NC(CO)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-2-11-6-8-12(9-7-11)4-3-5-14(18)16-13(10-17)15(19)20/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20)
InChIKeyZRUAFHUGFNVRBF-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.13
Rot. Bonds8

About 2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid

2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid (PubChem CID 82224311) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid
PubChem CID82224311
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid
SMILESCCc1ccc(CCCC(=O)NC(CO)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-2-11-6-8-12(9-7-11)4-3-5-14(18)16-13(10-17)15(19)20/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20)
InChIKeyZRUAFHUGFNVRBF-UHFFFAOYSA-N
XLogP1.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid
CID 61152444
3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid
CID 82224458
N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 91417454
2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid
CID 82224351
2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 43091814
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 106900478
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
2-[(4-butylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61197493
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid (CID 82224311) is 2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid is CCc1ccc(CCCC(=O)NC(CO)C(=O)O)cc1.
What is the InChIKey of 2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid?
The InChIKey is ZRUAFHUGFNVRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-11-6-8-12(9-7-11)4-3-5-14(18)16-13(10-17)15(19)20/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid?
2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 82224311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).