(2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate

C25H26N2O3 — CID 7408429

IUPAC(2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate
SMILESCc1ccc(C(NC(=O)CC[C@H]([NH3+])C(=O)[O-])(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O3/c1-18-12-14-21(15-13-18)25(19-8-4-2-5-9-19,20-10-6-3-7-11-20)27-23(28)17-16-22(26)24(29)30/h2-15,22H,16-17,26H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyBYQOVGDXRLOXBX-QFIPXVFZSA-N
MW402.49 g/mol
LogP1.54
Rot. Bonds8

About (2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate

(2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate (PubChem CID 7408429) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate
PubChem CID7408429
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate
SMILESCc1ccc(C(NC(=O)CC[C@H]([NH3+])C(=O)[O-])(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O3/c1-18-12-14-21(15-13-18)25(19-8-4-2-5-9-19,20-10-6-3-7-11-20)27-23(28)17-16-22(26)24(29)30/h2-15,22H,16-17,26H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyBYQOVGDXRLOXBX-QFIPXVFZSA-N
XLogP1.54
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-azaniumyl-4-oxo-4-(tritylamino)butanoate
CID 9208986
(2R)-2-amino-5-oxo-5-(tritylamino)pentanoic acid
CID 7408406
(3S)-3-amino-6-oxo-6-(tritylamino)hexanoic acid
CID 121225741
N-tritylpentanamide
CID 71163215
(2S)-2-(methanesulfonamido)-5-oxo-5-(tritylamino)pentanoic acid
CID 153277346
fermium;5-oxo-2-(oxomethylamino)-5-(tritylamino)pentanoic acid
CID 166481771
(2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide
CID 10211757
(4S)-4-methyl-5-oxo-N-trityldec-9-enamide
CID 148701312
[1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]carbamic acid
CID 18672180
(4S)-4-amino-4-(4-phenyl-1,3-thiazol-2-yl)-N-tritylbutanamide
CID 156868882
(2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide
CID 10169064
diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate
CID 71741751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate?
The IUPAC name of (2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate (CID 7408429) is (2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate.
What is the SMILES notation for (2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate?
The canonical SMILES for (2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate is Cc1ccc(C(NC(=O)CC[C@H]([NH3+])C(=O)[O-])(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate?
The InChIKey is BYQOVGDXRLOXBX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-18-12-14-21(15-13-18)25(19-8-4-2-5-9-19,20-10-6-3-7-11-20)27-23(28)17-16-22(26)24(29)30/h2-15,22H,16-17,26H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate?
(2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate has a molecular weight of 402.49 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 7408429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).