(2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid

C15H21NO4 — CID 107832968

IUPAC(2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid
SMILESCCCCc1ccc(CC(=O)NC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-2-3-4-11-5-7-12(8-6-11)9-14(18)16-10-13(17)15(19)20/h5-8,13,17H,2-4,9-10H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyHZQGXIWMUJOGMF-ZDUSSCGKSA-N
MW279.34 g/mol
LogP1.13
Rot. Bonds8

About (2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid (PubChem CID 107832968) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid
PubChem CID107832968
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid
SMILESCCCCc1ccc(CC(=O)NC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-2-3-4-11-5-7-12(8-6-11)9-14(18)16-10-13(17)15(19)20/h5-8,13,17H,2-4,9-10H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyHZQGXIWMUJOGMF-ZDUSSCGKSA-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

methyl 3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoate
CID 103879388
3-[[2-(4-butylphenyl)acetyl]amino]-2-methylpropanoic acid
CID 62674607
2-(4-butylphenyl)-N-(2-methylpropyl)acetamide
CID 60656279
(2S)-2-hydroxy-3-[[2-(4-hydroxyphenyl)acetyl]amino]propanoic acid
CID 107833634
2-(4-butylphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65037146
(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
CID 114006473
3-[[2-(4-butylphenyl)acetyl]amino]butanoic acid
CID 43172656
3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81369144
2-(4-butylphenyl)-N-(2-chloroprop-2-enyl)acetamide
CID 113238577
2-(4-butylphenyl)-N-(4-hydroxybutyl)acetamide
CID 106843310
2-(4-butylphenyl)-N-(2-hydroxy-2-methylpentyl)acetamide
CID 103712966
N-(3-aminobutyl)-2-(4-butylphenyl)acetamide;hydrochloride
CID 119499301

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid (CID 107832968) is (2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid is CCCCc1ccc(CC(=O)NC[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid?
The InChIKey is HZQGXIWMUJOGMF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-3-4-11-5-7-12(8-6-11)9-14(18)16-10-13(17)15(19)20/h5-8,13,17H,2-4,9-10H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-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 (2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107832968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).