benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium

C20H27N2O+ — CID 2533830

IUPACbenzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@H]([NH2+]Cc1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H26N2O/c1-15(21-14-16-8-6-5-7-9-16)19(23)22-18-12-10-17(11-13-18)20(2,3)4/h5-13,15,21H,14H2,1-4H3,(H,22,23)/p+1/t15-/m0/s1
InChIKeyRFEYJAUQEFHKPM-HNNXBMFYSA-O
MW311.45 g/mol
LogP3.07
Rot. Bonds5

About benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium

benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium (PubChem CID 2533830) has the molecular formula C20H27N2O+ and a molecular weight of 311.45 g/mol. Its IUPAC name is benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Namebenzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium
PubChem CID2533830
Molecular FormulaC20H27N2O+
Molecular Weight311.45 g/mol
Exact Mass311.21
IUPAC Namebenzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@H]([NH2+]Cc1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H26N2O/c1-15(21-14-16-8-6-5-7-9-16)19(23)22-18-12-10-17(11-13-18)20(2,3)4/h5-13,15,21H,14H2,1-4H3,(H,22,23)/p+1/t15-/m0/s1
InChIKeyRFEYJAUQEFHKPM-HNNXBMFYSA-O
XLogP3.07
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
N-(4-tert-butylphenyl)-2,2-diphenylacetamide
CID 7914210
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
1-N,2-N,3-N,4-N-tetrakis(4-tert-butylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992353
furan-2-ylmethyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium
CID 9466817
N-benzyl-2-(4-tert-butylanilino)propanamide
CID 134062813
2-(benzylamino)-N-(4-tert-butylphenyl)acetamide
CID 108996416
(4-acetamidophenyl)methyl-[(1R)-1-phenylethyl]azanium
CID 7160969
N-[2-(4-tert-butylanilino)-2-oxoethyl]-2-phenylacetamide
CID 27258908
2-methyl-2-[4-(2-phenylmethoxypropanoylamino)phenyl]propanoic acid
CID 119253847
ethyl-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium
CID 2443104
N-(4-tert-butylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 39088297

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium (CID 2533830) is benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium is C[C@H]([NH2+]Cc1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is RFEYJAUQEFHKPM-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H26N2O/c1-15(21-14-16-8-6-5-7-9-16)19(23)22-18-12-10-17(11-13-18)20(2,3)4/h5-13,15,21H,14H2,1-4H3,(H,22,23)/p+1/t15-/m0/s1.
What are the key properties of benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium?
benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 311.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 2533830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).