potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate

C21H24KNO4 — CID 167942195

IUPACpotassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate
SMILESO=C(N[C@@H](CCO)C(=O)[O-])C(CCc1ccccc1)Cc1ccccc1.[K+]
InChIInChI=1S/C21H25NO4.K/c23-14-13-19(21(25)26)22-20(24)18(15-17-9-5-2-6-10-17)12-11-16-7-3-1-4-8-16;/h1-10,18-19,23H,11-15H2,(H,22,24)(H,25,26);/q;+1/p-1/t18?,19-;/m0./s1
InChIKeyJTGUKKNRBXTQCD-DSJAQNLYSA-M
MW393.52 g/mol
LogP-1.90
Rot. Bonds10

About potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate

potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate (PubChem CID 167942195) has the molecular formula C21H24KNO4 and a molecular weight of 393.52 g/mol. Its IUPAC name is potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate.

Molecular Properties

Compound Namepotassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate
PubChem CID167942195
Molecular FormulaC21H24KNO4
Molecular Weight393.52 g/mol
Exact Mass393.13
IUPAC Namepotassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate
SMILESO=C(N[C@@H](CCO)C(=O)[O-])C(CCc1ccccc1)Cc1ccccc1.[K+]
InChIInChI=1S/C21H25NO4.K/c23-14-13-19(21(25)26)22-20(24)18(15-17-9-5-2-6-10-17)12-11-16-7-3-1-4-8-16;/h1-10,18-19,23H,11-15H2,(H,22,24)(H,25,26);/q;+1/p-1/t18?,19-;/m0./s1
InChIKeyJTGUKKNRBXTQCD-DSJAQNLYSA-M
XLogP-1.90
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 5-1.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-acetamido-4-phenylbutanoate
CID 86308206
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]-4-hydroxybutanoic acid
CID 107825099
3-(2-hydroxyethyl)-5-phenylpentan-2-one
CID 103344035
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
2-benzyl-N-(2-oxoethyl)-4-phenylbutanamide
CID 174934239
(2S)-2-[[(2R)-2-benzyl-5-cyano-4-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 10045198
N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide
CID 87988780
2-(2-phenylethyl)propanedioate
CID 21465102
(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282617
(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 124707867
2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate
CID 91928942

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate?
The IUPAC name of potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate (CID 167942195) is potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate.
What is the SMILES notation for potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate?
The canonical SMILES for potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate is O=C(N[C@@H](CCO)C(=O)[O-])C(CCc1ccccc1)Cc1ccccc1.[K+].
What is the InChIKey of potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate?
The InChIKey is JTGUKKNRBXTQCD-DSJAQNLYSA-M. The full InChI is InChI=1S/C21H25NO4.K/c23-14-13-19(21(25)26)22-20(24)18(15-17-9-5-2-6-10-17)12-11-16-7-3-1-4-8-16;/h1-10,18-19,23H,11-15H2,(H,22,24)(H,25,26);/q;+1/p-1/t18?,19-;/m0./s1.
What are the key properties of potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate?
potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate has a molecular weight of 393.52 g/mol, XLogP of -1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate is sourced from PubChem (CID 167942195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).