(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate

C21H26N2O4 — CID 2205408

IUPAC(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate
SMILESCC(C)CC[NH2+][C@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)[O-]
InChIInChI=1S/C21H26N2O4/c1-15(2)12-13-22-19(21(25)26)14-20(24)23-16-8-10-18(11-9-16)27-17-6-4-3-5-7-17/h3-11,15,19,22H,12-14H2,1-2H3,(H,23,24)(H,25,26)/t19-/m1/s1
InChIKeyRHLBIOIYCVDKEX-LJQANCHMSA-N
MW370.45 g/mol
LogP1.54
Rot. Bonds10

About (2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate

(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate (PubChem CID 2205408) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate.

Molecular Properties

Compound Name(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate
PubChem CID2205408
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate
SMILESCC(C)CC[NH2+][C@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)[O-]
InChIInChI=1S/C21H26N2O4/c1-15(2)12-13-22-19(21(25)26)14-20(24)23-16-8-10-18(11-9-16)27-17-6-4-3-5-7-17/h3-11,15,19,22H,12-14H2,1-2H3,(H,23,24)(H,25,26)/t19-/m1/s1
InChIKeyRHLBIOIYCVDKEX-LJQANCHMSA-N
XLogP1.54
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
(2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate
CID 7592646
(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate
CID 7590998
(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 7166281
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
(2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7591280
(3R)-3-acetamido-3-(4-methoxyphenyl)-N-(4-phenoxyphenyl)propanamide
CID 30685077
(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
CID 7591286
(2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate
CID 7591093
3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid
CID 74349721

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate?
The IUPAC name of (2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate (CID 2205408) is (2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate.
What is the SMILES notation for (2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate?
The canonical SMILES for (2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate is CC(C)CC[NH2+][C@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate?
The InChIKey is RHLBIOIYCVDKEX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-15(2)12-13-22-19(21(25)26)14-20(24)23-16-8-10-18(11-9-16)27-17-6-4-3-5-7-17/h3-11,15,19,22H,12-14H2,1-2H3,(H,23,24)(H,25,26)/t19-/m1/s1.
What are the key properties of (2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate?
(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate has a molecular weight of 370.45 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate is sourced from PubChem (CID 2205408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).